2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one

C23H35N9O14P2S — CID 135900251

About 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 135900251) has the molecular formula C23H35N9O14P2S and a molecular weight of 755.60 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135900251
• Molecular Formula: C23H35N9O14P2S
• Molecular Weight: 755.60 g/mol
• Exact Mass: 755.15
• IUPAC Name: 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
• SMILES: COCCN[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](OC)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(O)(O)=S
• InChI: InChI=1S/C23H35N9O14P2S/c1-40-6-4-27-47(37,42-7-10-14(33)15(34)20(44-10)31-5-3-12(24)28-23(31)36)46-16-11(8-43-48(38,39)49)45-21(17(16)41-2)32-9-26-13-18(32)29-22(25)30-19(13)35/h3,5,9-11,14-17,20-21,33-34H,4,6-8H2,1-2H3,(H,27,37)(H2,24,28,36)(H2,38,39,49)(H3,25,29,30,35)/t10-,11-,14-,15-,16-,17-,20-,21-,47-/m1/s1
• InChIKey: CZPANBSCDOEUDW-VNJLBTCGSA-N
• XLogP: -2.96
• TPSA: 325.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.60
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one (CID 135900251) is 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one is COCCN[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](OC)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(O)(O)=S.

What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is CZPANBSCDOEUDW-VNJLBTCGSA-N. The full InChI is InChI=1S/C23H35N9O14P2S/c1-40-6-4-27-47(37,42-7-10-14(33)15(34)20(44-10)31-5-3-12(24)28-23(31)36)46-16-11(8-43-48(38,39)49)45-21(17(16)41-2)32-9-26-13-18(32)29-22(25)30-19(13)35/h3,5,9-11,14-17,20-21,33-34H,4,6-8H2,1-2H3,(H,27,37)(H2,24,28,36)(H2,38,39,49)(H3,25,29,30,35)/t10-,11-,14-,15-,16-,17-,20-,21-,47-/m1/s1.

What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 755.60 g/mol, XLogP of -2.96, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxyethylamino)phosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135900251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).