6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol

C29H52ClN5O11P2 — CID 161457727

IUPAC6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol
SMILESCO[C@H]1C[C@H](P(=O)(OC(C)C)OC(C)C)O[C@@H]1CO.CO[C@H]1C[C@H](P(=O)(OC(C)C)OC(C)C)O[C@@H]1Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C17H27ClN5O5P.C12H25O6P/c1-9(2)27-29(24,28-10(3)4)13-6-11(25-5)12(26-13)7-23-8-20-14-15(18)21-17(19)22-16(14)23;1-8(2)17-19(14,18-9(3)4)12-6-10(15-5)11(7-13)16-12/h8-13H,6-7H2,1-5H3,(H2,19,21,22);8-13H,6-7H2,1-5H3/t11-,12+,13-;10-,11+,12-/m00/s1
InChIKeyWBJMRTIQWMECTJ-BSPRBXPUSA-N
MW744.16 g/mol
LogP5.39
Rot. Bonds15

About 6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol

6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol (PubChem CID 161457727) has the molecular formula C29H52ClN5O11P2 and a molecular weight of 744.16 g/mol. Its IUPAC name is 6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol.

Molecular Properties

Compound Name6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol
PubChem CID161457727
Molecular FormulaC29H52ClN5O11P2
Molecular Weight744.16 g/mol
Exact Mass743.28
IUPAC Name6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol
SMILESCO[C@H]1C[C@H](P(=O)(OC(C)C)OC(C)C)O[C@@H]1CO.CO[C@H]1C[C@H](P(=O)(OC(C)C)OC(C)C)O[C@@H]1Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C17H27ClN5O5P.C12H25O6P/c1-9(2)27-29(24,28-10(3)4)13-6-11(25-5)12(26-13)7-23-8-20-14-15(18)21-17(19)22-16(14)23;1-8(2)17-19(14,18-9(3)4)12-6-10(15-5)11(7-13)16-12/h8-13H,6-7H2,1-5H3,(H2,19,21,22);8-13H,6-7H2,1-5H3/t11-,12+,13-;10-,11+,12-/m00/s1
InChIKeyWBJMRTIQWMECTJ-BSPRBXPUSA-N
XLogP5.39
TPSA197.83 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.16
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol with MolForge

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Related Compounds

[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine
CID 159246563
azanium;[(2S,4S,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-fluorooxolan-2-yl]-hydroxyphosphinate;6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-fluorooxolan-2-yl]methyl]purin-2-amine
CID 161078883
6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine
CID 18664209
[5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane
CID 159939333
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
[(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid
CID 10202127
[(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid
CID 70147461
6-chloro-9-[(2R,3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-2-amine
CID 157481139
6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine
CID 118462107
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
[2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 4269989
6-chloro-9-[3-[di(propan-2-yl)phosphorylmethoxy]propyl]purin-2-amine
CID 141106992

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol?
The IUPAC name of 6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol (CID 161457727) is 6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol.
What is the SMILES notation for 6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol?
The canonical SMILES for 6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol is CO[C@H]1C[C@H](P(=O)(OC(C)C)OC(C)C)O[C@@H]1CO.CO[C@H]1C[C@H](P(=O)(OC(C)C)OC(C)C)O[C@@H]1Cn1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of 6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol?
The InChIKey is WBJMRTIQWMECTJ-BSPRBXPUSA-N. The full InChI is InChI=1S/C17H27ClN5O5P.C12H25O6P/c1-9(2)27-29(24,28-10(3)4)13-6-11(25-5)12(26-13)7-23-8-20-14-15(18)21-17(19)22-16(14)23;1-8(2)17-19(14,18-9(3)4)12-6-10(15-5)11(7-13)16-12/h8-13H,6-7H2,1-5H3,(H2,19,21,22);8-13H,6-7H2,1-5H3/t11-,12+,13-;10-,11+,12-/m00/s1.
What are the key properties of 6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol?
6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol has a molecular weight of 744.16 g/mol, XLogP of 5.39, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methyl]purin-2-amine;[(2R,3S,5S)-5-di(propan-2-yloxy)phosphoryl-3-methoxyoxolan-2-yl]methanol is sourced from PubChem (CID 161457727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).