2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-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)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 159650826) has the molecular formula C84H108N27O32P3 and a molecular weight of 2100.87 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name	2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID	159650826
Molecular Formula	C84H108N27O32P3
Molecular Weight	2100.87 g/mol
Exact Mass	2099.69
IUPAC Name	2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES	CN(CC1OCCO1)P(=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.Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)N(Cc3ccccc3)Cc3ccccc3)O2)c(=O)[nH]c1=O.Cc1cn([C@H]2C[C@@H](OP(=O)(OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@H]3O)N(C)CC3OCCO3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C34H39N8O10P.C25H34N11O10P.C25H35N8O12P/c1-20-14-41(34(47)39-31(20)45)27-12-23(44)26(51-27)18-49-53(48,40(15-21-8-4-2-5-9-21)16-22-10-6-3-7-11-22)52-24-13-28(50-25(24)17-43)42-19-36-29-30(42)37-33(35)38-32(29)46;1-34(6-18-41-2-3-42-18)47(40,46-13-5-17(44-14(13)7-37)35-10-30-19-21(26)28-9-29-22(19)35)43-8-15-12(38)4-16(45-15)36-11-31-20-23(36)32-25(27)33-24(20)39;1-12-7-32(25(38)30-22(12)36)18-6-14(15(9-34)43-18)45-46(39,31(2)8-19-40-3-4-41-19)42-10-16-13(35)5-17(44-16)33-11-27-20-21(33)28-24(26)29-23(20)37/h2-11,14,19,23-28,43-44H,12-13,15-18H2,1H3,(H,39,45,47)(H3,35,37,38,46);9-18,37-38H,2-8H2,1H3,(H2,26,28,29)(H3,27,32,33,39);7,11,13-19,34-35H,3-6,8-10H2,1-2H3,(H,30,36,38)(H3,26,28,29,37)/t23-,24-,25-,26-,27-,28-,53?;12-,13-,14-,15-,16-,17-,47?;13-,14-,15-,16-,17-,18-,46?/m111/s1
InChIKey	MRNWAADALJZYKS-QIKLEGKSSA-N
XLogP	-1.13
TPSA	778.10 Å²
H-Bond Donors	15
H-Bond Acceptors	51
Rotatable Bonds	35
Heavy Atoms	146
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2100.87
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-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)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 159650826) is 2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CN(CC1OCCO1)P(=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.Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)N(Cc3ccccc3)Cc3ccccc3)O2)c(=O)[nH]c1=O.Cc1cn([C@H]2C[C@@H](OP(=O)(OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@H]3O)N(C)CC3OCCO3)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is MRNWAADALJZYKS-QIKLEGKSSA-N. The full InChI is InChI=1S/C34H39N8O10P.C25H34N11O10P.C25H35N8O12P/c1-20-14-41(34(47)39-31(20)45)27-12-23(44)26(51-27)18-49-53(48,40(15-21-8-4-2-5-9-21)16-22-10-6-3-7-11-22)52-24-13-28(50-25(24)17-43)42-19-36-29-30(42)37-33(35)38-32(29)46;1-34(6-18-41-2-3-42-18)47(40,46-13-5-17(44-14(13)7-37)35-10-30-19-21(26)28-9-29-22(19)35)43-8-15-12(38)4-16(45-15)36-11-31-20-23(36)32-25(27)33-24(20)39;1-12-7-32(25(38)30-22(12)36)18-6-14(15(9-34)43-18)45-46(39,31(2)8-19-40-3-4-41-19)42-10-16-13(35)5-17(44-16)33-11-27-20-21(33)28-24(26)29-23(20)37/h2-11,14,19,23-28,43-44H,12-13,15-18H2,1H3,(H,39,45,47)(H3,35,37,38,46);9-18,37-38H,2-8H2,1H3,(H2,26,28,29)(H3,27,32,33,39);7,11,13-19,34-35H,3-6,8-10H2,1-2H3,(H,30,36,38)(H3,26,28,29,37)/t23-,24-,25-,26-,27-,28-,53?;12-,13-,14-,15-,16-,17-,47?;13-,14-,15-,16-,17-,18-,46?/m111/s1.

What are the key properties of 2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Where does this data come from?

All data for 2-amino-9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[1,3-dioxolan-2-ylmethyl(methyl)amino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 159650826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).