2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 159391215) has the molecular formula C71H101N28O28P3 and a molecular weight of 1887.68 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name	2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID	159391215
Molecular Formula	C71H101N28O28P3
Molecular Weight	1887.68 g/mol
Exact Mass	1886.66
IUPAC Name	2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILES	CCCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1O)O[C@@H]1C[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)C[C@H]1O)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.COC1[C@@H](O)[C@@H](COP(=O)(O[C@@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)N2CCCC2)O[C@H]1n1ccc(=O)[nH]c1=O
InChI	InChI=1S/C24H34N11O8P.C24H33N8O11P.C23H34N9O9P/c1-2-3-4-31-44(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;1-39-19-18(35)14(42-22(19)31-7-4-15(34)27-24(31)37)10-40-44(38,30-5-2-3-6-30)43-12-8-16(41-13(12)9-33)32-11-26-17-20(32)28-23(25)29-21(17)36;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/h9-17,36-37H,2-8H2,1H3,(H,31,39)(H2,25,27,28)(H3,26,32,33,38);4,7,11-14,16,18-19,22,33,35H,2-3,5-6,8-10H2,1H3,(H,27,34,37)(H3,25,28,29,36);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)/t12-,13-,14-,15-,16-,17-,44?;12-,13-,14-,16-,18+,19?,22-,44?;12-,13-,14-,15-,17-,18-,42?/m111/s1
InChIKey	LMDGTTSYEARKRL-JCZXRZARSA-N
XLogP	-2.27
TPSA	774.04 Å²
H-Bond Donors	17
H-Bond Acceptors	49
Rotatable Bonds	34
Heavy Atoms	130
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1887.68
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]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,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 159391215) is 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is CCCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1O)O[C@@H]1C[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)C[C@H]1O)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.COC1[C@@H](O)[C@@H](COP(=O)(O[C@@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)N2CCCC2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is LMDGTTSYEARKRL-JCZXRZARSA-N. The full InChI is InChI=1S/C24H34N11O8P.C24H33N8O11P.C23H34N9O9P/c1-2-3-4-31-44(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;1-39-19-18(35)14(42-22(19)31-7-4-15(34)27-24(31)37)10-40-44(38,30-5-2-3-6-30)43-12-8-16(41-13(12)9-33)32-11-26-17-20(32)28-23(25)29-21(17)36;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/h9-17,36-37H,2-8H2,1H3,(H,31,39)(H2,25,27,28)(H3,26,32,33,38);4,7,11-14,16,18-19,22,33,35H,2-3,5-6,8-10H2,1H3,(H,27,34,37)(H3,25,28,29,36);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)/t12-,13-,14-,15-,16-,17-,44?;12-,13-,14-,16-,18+,19?,22-,44?;12-,13-,14-,15-,17-,18-,42?/m111/s1.

What are the key properties of 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

Where does this data come from?

All data for 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,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,4R,5R)-5-[[[(2R,3R,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,4S,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 159391215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).