2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

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

C33H45N15O16P4S4 — CID 154606227

IUPAC2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

SMILESCCOP(O)(=S)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(S)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)OC

InChIInChI=1S/C33H45N15O16P4S4/c1-3-55-66(51,70)62-15-4-21(46-12-41-24-27(34)37-10-39-29(24)46)60-19(15)8-57-68(53,72)64-17-6-23(48-14-43-26-31(48)44-33(36)45-32(26)49)61-20(17)9-58-67(52,71)63-16-5-22(59-18(16)7-56-65(50,69)54-2)47-13-42-25-28(35)38-11-40-30(25)47/h10-23H,3-9H2,1-2H3,(H,50,69)(H,51,70)(H,52,71)(H,53,72)(H2,34,37,39)(H2,35,38,40)(H3,36,44,45,49)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,65?,66?,67?,68?/m1/s1

InChIKeyDYZFZEIRHLAAFA-SGRUUIEISA-N

MW1159.98 g/mol

LogP1.99

Rot. Bonds21

About 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 154606227) has the molecular formula C33H45N15O16P4S4 and a molecular weight of 1159.98 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name	2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
PubChem CID	154606227
Molecular Formula	C33H45N15O16P4S4
Molecular Weight	1159.98 g/mol
Exact Mass	1159.10
IUPAC Name	2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
SMILES	CCOP(O)(=S)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(S)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)OC
InChI	InChI=1S/C33H45N15O16P4S4/c1-3-55-66(51,70)62-15-4-21(46-12-41-24-27(34)37-10-39-29(24)46)60-19(15)8-57-68(53,72)64-17-6-23(48-14-43-26-31(48)44-33(36)45-32(26)49)61-20(17)9-58-67(52,71)63-16-5-22(59-18(16)7-56-65(50,69)54-2)47-13-42-25-28(35)38-11-40-30(25)47/h10-23H,3-9H2,1-2H3,(H,50,69)(H,51,70)(H,52,71)(H,53,72)(H2,34,37,39)(H2,35,38,40)(H3,36,44,45,49)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,65?,66?,67?,68?/m1/s1
InChIKey	DYZFZEIRHLAAFA-SGRUUIEISA-N
XLogP	1.99
TPSA	408.12 Å²
H-Bond Donors	8
H-Bond Acceptors	30
Rotatable Bonds	21
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.98
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 154606227) is 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one is CCOP(O)(=S)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(S)O[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(O)(=S)OC.

What is the InChIKey of 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The InChIKey is DYZFZEIRHLAAFA-SGRUUIEISA-N. The full InChI is InChI=1S/C33H45N15O16P4S4/c1-3-55-66(51,70)62-15-4-21(46-12-41-24-27(34)37-10-39-29(24)46)60-19(15)8-57-68(53,72)64-17-6-23(48-14-43-26-31(48)44-33(36)45-32(26)49)61-20(17)9-58-67(52,71)63-16-5-22(59-18(16)7-56-65(50,69)54-2)47-13-42-25-28(35)38-11-40-30(25)47/h10-23H,3-9H2,1-2H3,(H,50,69)(H,51,70)(H,52,71)(H,53,72)(H2,34,37,39)(H2,35,38,40)(H3,36,44,45,49)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,65?,66?,67?,68?/m1/s1.

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

Where does this data come from?

All data for 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[ethoxy(hydroxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 154606227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).