2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine

C40H53IN24O17S2 — CID 158966979

IUPAC2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](NS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@H]2O)c(=O)[nH]1.Nc1nc2c(ncn2[C@H]2C[C@H](NS(N)(=O)=O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CI)O2)c(=O)[nH]1
InChIInChI=1S/C20H26N12O9S.C10H12IN5O3.C10H15N7O5S/c21-19-26-14-11(16(36)28-19)23-4-31(14)9-1-6(34)7(40-9)2-25-42(38,39)30-10-8(3-33)41-18(13(10)35)32-5-24-12-15(32)27-20(22)29-17(12)37;11-2-5-4(17)1-6(19-5)16-3-13-7-8(16)14-10(12)15-9(7)18;11-10-14-8-7(9(19)15-10)13-3-17(8)6-1-4(5(2-18)22-6)16-23(12,20)21/h4-10,13,18,25,30,33-35H,1-3H2,(H3,21,26,28,36)(H3,22,27,29,37);3-6,17H,1-2H2,(H3,12,14,15,18);3-6,16,18H,1-2H2,(H2,12,20,21)(H3,11,14,15,19)/t6-,7+,8+,9+,10+,13+,18+;2*4-,5+,6+/m000/s1
InChIKeyJNIFSUNZBYTTIN-OCPAUPDSSA-N
MW1333.05 g/mol
LogP-7.96
Rot. Bonds14

About 2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine

2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine (PubChem CID 158966979) has the molecular formula C40H53IN24O17S2 and a molecular weight of 1333.05 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine
PubChem CID158966979
Molecular FormulaC40H53IN24O17S2
Molecular Weight1333.05 g/mol
Exact Mass1332.25
IUPAC Name2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](NS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@H]2O)c(=O)[nH]1.Nc1nc2c(ncn2[C@H]2C[C@H](NS(N)(=O)=O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CI)O2)c(=O)[nH]1
InChIInChI=1S/C20H26N12O9S.C10H12IN5O3.C10H15N7O5S/c21-19-26-14-11(16(36)28-19)23-4-31(14)9-1-6(34)7(40-9)2-25-42(38,39)30-10-8(3-33)41-18(13(10)35)32-5-24-12-15(32)27-20(22)29-17(12)37;11-2-5-4(17)1-6(19-5)16-3-13-7-8(16)14-10(12)15-9(7)18;11-10-14-8-7(9(19)15-10)13-3-17(8)6-1-4(5(2-18)22-6)16-23(12,20)21/h4-10,13,18,25,30,33-35H,1-3H2,(H3,21,26,28,36)(H3,22,27,29,37);3-6,17H,1-2H2,(H3,12,14,15,18);3-6,16,18H,1-2H2,(H2,12,20,21)(H3,11,14,15,19)/t6-,7+,8+,9+,10+,13+,18+;2*4-,5+,6+/m000/s1
InChIKeyJNIFSUNZBYTTIN-OCPAUPDSSA-N
XLogP-7.96
TPSA626.82 Ų
H-Bond Donors17
H-Bond Acceptors33
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.05
LogP ≤ 5-7.96
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine (CID 158966979) is 2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](NS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@H]2O)c(=O)[nH]1.Nc1nc2c(ncn2[C@H]2C[C@H](NS(N)(=O)=O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CI)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine?
The InChIKey is JNIFSUNZBYTTIN-OCPAUPDSSA-N. The full InChI is InChI=1S/C20H26N12O9S.C10H12IN5O3.C10H15N7O5S/c21-19-26-14-11(16(36)28-19)23-4-31(14)9-1-6(34)7(40-9)2-25-42(38,39)30-10-8(3-33)41-18(13(10)35)32-5-24-12-15(32)27-20(22)29-17(12)37;11-2-5-4(17)1-6(19-5)16-3-13-7-8(16)14-10(12)15-9(7)18;11-10-14-8-7(9(19)15-10)13-3-17(8)6-1-4(5(2-18)22-6)16-23(12,20)21/h4-10,13,18,25,30,33-35H,1-3H2,(H3,21,26,28,36)(H3,22,27,29,37);3-6,17H,1-2H2,(H3,12,14,15,18);3-6,16,18H,1-2H2,(H2,12,20,21)(H3,11,14,15,19)/t6-,7+,8+,9+,10+,13+,18+;2*4-,5+,6+/m000/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine?
2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine has a molecular weight of 1333.05 g/mol, XLogP of -7.96, 14 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine is sourced from PubChem (CID 158966979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).