2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one — IUPAC name, SMILES, InChIKey & properties

Name: 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135989983) has the molecular formula C38H49N16O18P3S3 and a molecular weight of 1207.03 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name	2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID	135989983
Molecular Formula	C38H49N16O18P3S3
Molecular Weight	1207.03 g/mol
Exact Mass	1206.18
IUPAC Name	2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES	Nc1ccn([C@H]2CC(O)[C@@H](COP(O)(=S)OC3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)n1
InChI	InChI=1S/C38H49N16O18P3S3/c39-24-1-3-51(37(58)47-24)26-5-16(56)21(67-26)10-63-73(60,76)72-19-8-28(53-14-45-30-32(41)43-13-44-33(30)53)69-23(19)12-65-75(62,78)71-18-7-27(52-4-2-25(40)48-38(52)59)68-22(18)11-64-74(61,77)70-17-6-29(66-20(17)9-55)54-15-46-31-34(54)49-36(42)50-35(31)57/h1-4,13-23,26-29,55-56H,5-12H2,(H,60,76)(H,61,77)(H,62,78)(H2,39,47,58)(H2,40,48,59)(H2,41,43,44)(H3,42,49,50,57)/t16?,17?,18?,19?,20-,21-,22-,23-,26-,27-,28-,29-,73?,74?,75?/m1/s1
InChIKey	SEVRACDTKGMUFI-QGABBOKDSA-N
XLogP	-1.84
TPSA	474.48 Å²
H-Bond Donors	10
H-Bond Acceptors	33
Rotatable Bonds	20
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.03
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one 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-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135989983) is 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1ccn([C@H]2CC(O)[C@@H](COP(O)(=S)OC3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)n1.

What is the InChIKey of 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is SEVRACDTKGMUFI-QGABBOKDSA-N. The full InChI is InChI=1S/C38H49N16O18P3S3/c39-24-1-3-51(37(58)47-24)26-5-16(56)21(67-26)10-63-73(60,76)72-19-8-28(53-14-45-30-32(41)43-13-44-33(30)53)69-23(19)12-65-75(62,78)71-18-7-27(52-4-2-25(40)48-38(52)59)68-22(18)11-64-74(61,77)70-17-6-29(66-20(17)9-55)54-15-46-31-34(54)49-36(42)50-35(31)57/h1-4,13-23,26-29,55-56H,5-12H2,(H,60,76)(H,61,77)(H,62,78)(H2,39,47,58)(H2,40,48,59)(H2,41,43,44)(H3,42,49,50,57)/t16?,17?,18?,19?,20-,21-,22-,23-,26-,27-,28-,29-,73?,74?,75?/m1/s1.

What are the key properties of 2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

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-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135989983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).