2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C96H140N36O38P4 — CID 158128715

IUPAC2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)C1O)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.CCCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CC1O)OC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.CCCCNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1O)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.CCCCNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC)C1O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C25H37N8O11P.C24H34N11O8P.C24H35N8O10P.C23H34N9O9P/c1-4-5-6-28-45(39,44-13-7-16(42-14(13)9-34)32-8-12(2)21(36)31-25(32)38)41-10-15-18(35)19(40-3)23(43-15)33-11-27-17-20(33)29-24(26)30-22(17)37;1-2-3-4-31-44(39,43-13-6-17(41-14(13)7-36)34-10-29-18-20(25)27-9-28-21(18)34)40-8-15-12(37)5-16(42-15)35-11-30-19-22(35)32-24(26)33-23(19)38;1-3-4-6-29-43(37,39-10-15-19(35)20(38-2)23(41-15)31-7-5-16(34)30-24(31)36)42-13-8-17(40-14(13)9-33)32-12-28-18-21(25)26-11-27-22(18)32;1-2-3-5-27-42(37,38-10-15-12(34)7-17(40-15)31-6-4-16(24)28-23(31)36)41-13-8-18(39-14(13)9-33)32-11-26-19-20(32)29-22(25)30-21(19)35/h8,11,13-16,18-19,23,34-35H,4-7,9-10H2,1-3H3,(H,28,39)(H,31,36,38)(H3,26,29,30,37);9-17,36-37H,2-8H2,1H3,(H,31,39)(H2,25,27,28)(H3,26,32,33,38);5,7,11-15,17,19-20,23,33,35H,3-4,6,8-10H2,1-2H3,(H,29,37)(H2,25,26,27)(H,30,34,36);4,6,11-15,17-18,33-34H,2-3,5,7-10H2,1H3,(H,27,37)(H2,24,28,36)(H3,25,29,30,35)/t13?,14-,15-,16-,18?,19-,23-,45?;12?,13?,14-,15-,16-,17-,44?;13?,14-,15-,17-,19?,20-,23-,43?;12?,13?,14-,15-,17-,18-,42?/m1111/s1
InChIKeyFSMRZHCUNZHVJO-QKHCJUKFSA-N
MW2530.29 g/mol
LogP-2.26
Rot. Bonds50

About 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 158128715) has the molecular formula C96H140N36O38P4 and a molecular weight of 2530.29 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID158128715
Molecular FormulaC96H140N36O38P4
Molecular Weight2530.29 g/mol
Exact Mass2528.91
IUPAC Name2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)C1O)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.CCCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CC1O)OC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.CCCCNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1O)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.CCCCNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC)C1O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C25H37N8O11P.C24H34N11O8P.C24H35N8O10P.C23H34N9O9P/c1-4-5-6-28-45(39,44-13-7-16(42-14(13)9-34)32-8-12(2)21(36)31-25(32)38)41-10-15-18(35)19(40-3)23(43-15)33-11-27-17-20(33)29-24(26)30-22(17)37;1-2-3-4-31-44(39,43-13-6-17(41-14(13)7-36)34-10-29-18-20(25)27-9-28-21(18)34)40-8-15-12(37)5-16(42-15)35-11-30-19-22(35)32-24(26)33-23(19)38;1-3-4-6-29-43(37,39-10-15-19(35)20(38-2)23(41-15)31-7-5-16(34)30-24(31)36)42-13-8-17(40-14(13)9-33)32-12-28-18-21(25)26-11-27-22(18)32;1-2-3-5-27-42(37,38-10-15-12(34)7-17(40-15)31-6-4-16(24)28-23(31)36)41-13-8-18(39-14(13)9-33)32-11-26-19-20(32)29-22(25)30-21(19)35/h8,11,13-16,18-19,23,34-35H,4-7,9-10H2,1-3H3,(H,28,39)(H,31,36,38)(H3,26,29,30,37);9-17,36-37H,2-8H2,1H3,(H,31,39)(H2,25,27,28)(H3,26,32,33,38);5,7,11-15,17,19-20,23,33,35H,3-4,6,8-10H2,1-2H3,(H,29,37)(H2,25,26,27)(H,30,34,36);4,6,11-15,17-18,33-34H,2-3,5,7-10H2,1H3,(H,27,37)(H2,24,28,36)(H3,25,29,30,35)/t13?,14-,15-,16-,18?,19-,23-,45?;12?,13?,14-,15-,16-,17-,44?;13?,14-,15-,17-,19?,20-,23-,43?;12?,13?,14-,15-,17-,18-,42?/m1111/s1
InChIKeyFSMRZHCUNZHVJO-QKHCJUKFSA-N
XLogP-2.26
TPSA1023.02 Ų
H-Bond Donors23
H-Bond Acceptors65
Rotatable Bonds50
Heavy Atoms174
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002530.29
LogP ≤ 5-2.26
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1065

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 158128715) is 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is CCCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)C1O)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.CCCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CC1O)OC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.CCCCNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1O)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.CCCCNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC)C1O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is FSMRZHCUNZHVJO-QKHCJUKFSA-N. The full InChI is InChI=1S/C25H37N8O11P.C24H34N11O8P.C24H35N8O10P.C23H34N9O9P/c1-4-5-6-28-45(39,44-13-7-16(42-14(13)9-34)32-8-12(2)21(36)31-25(32)38)41-10-15-18(35)19(40-3)23(43-15)33-11-27-17-20(33)29-24(26)30-22(17)37;1-2-3-4-31-44(39,43-13-6-17(41-14(13)7-36)34-10-29-18-20(25)27-9-28-21(18)34)40-8-15-12(37)5-16(42-15)35-11-30-19-22(35)32-24(26)33-23(19)38;1-3-4-6-29-43(37,39-10-15-19(35)20(38-2)23(41-15)31-7-5-16(34)30-24(31)36)42-13-8-17(40-14(13)9-33)32-12-28-18-21(25)26-11-27-22(18)32;1-2-3-5-27-42(37,38-10-15-12(34)7-17(40-15)31-6-4-16(24)28-23(31)36)41-13-8-18(39-14(13)9-33)32-11-26-19-20(32)29-22(25)30-21(19)35/h8,11,13-16,18-19,23,34-35H,4-7,9-10H2,1-3H3,(H,28,39)(H,31,36,38)(H3,26,29,30,37);9-17,36-37H,2-8H2,1H3,(H,31,39)(H2,25,27,28)(H3,26,32,33,38);5,7,11-15,17,19-20,23,33,35H,3-4,6,8-10H2,1-2H3,(H,29,37)(H2,25,26,27)(H,30,34,36);4,6,11-15,17-18,33-34H,2-3,5,7-10H2,1H3,(H,27,37)(H2,24,28,36)(H3,25,29,30,35)/t13?,14-,15-,16-,18?,19-,23-,45?;12?,13?,14-,15-,16-,17-,44?;13?,14-,15-,17-,19?,20-,23-,43?;12?,13?,14-,15-,17-,18-,42?/m1111/s1.
What are the key properties of 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 2530.29 g/mol, XLogP of -2.26, 50 rotatable bonds, 23 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 158128715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).