(1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol

C20H31ClN5O5P — CID 59157882

IUPAC(1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol
SMILESC=C1[C@H](OCP(=O)(OC(C)C)OC(C)C)[C@@H](C)[C@@](C)(O)[C@@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C20H31ClN5O5P/c1-10(2)30-32(28,31-11(3)4)9-29-15-12(5)16(20(7,27)13(15)6)26-8-23-14-17(21)24-19(22)25-18(14)26/h8,10-11,13,15-16,27H,5,9H2,1-4,6-7H3,(H2,22,24,25)/t13-,15+,16-,20-/m1/s1
InChIKeyGMNNDENVSQLZBP-LLKNDRQVSA-N
MW487.93 g/mol
LogP3.95
Rot. Bonds8

About (1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol

(1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol (PubChem CID 59157882) has the molecular formula C20H31ClN5O5P and a molecular weight of 487.93 g/mol. Its IUPAC name is (1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol
PubChem CID59157882
Molecular FormulaC20H31ClN5O5P
Molecular Weight487.93 g/mol
Exact Mass487.18
IUPAC Name(1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol
SMILESC=C1[C@H](OCP(=O)(OC(C)C)OC(C)C)[C@@H](C)[C@@](C)(O)[C@@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C20H31ClN5O5P/c1-10(2)30-32(28,31-11(3)4)9-29-15-12(5)16(20(7,27)13(15)6)26-8-23-14-17(21)24-19(22)25-18(14)26/h8,10-11,13,15-16,27H,5,9H2,1-4,6-7H3,(H2,22,24,25)/t13-,15+,16-,20-/m1/s1
InChIKeyGMNNDENVSQLZBP-LLKNDRQVSA-N
XLogP3.95
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol with MolForge

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Related Compounds

[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
CID 169299220
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride
CID 11330726
[(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
5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 142878446
(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol
CID 87424362
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
[1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 123417421
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine
CID 118462107
(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 57062723

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol?
The IUPAC name of (1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol (CID 59157882) is (1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol?
The canonical SMILES for (1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol is C=C1[C@H](OCP(=O)(OC(C)C)OC(C)C)[C@@H](C)[C@@](C)(O)[C@@H]1n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of (1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol?
The InChIKey is GMNNDENVSQLZBP-LLKNDRQVSA-N. The full InChI is InChI=1S/C20H31ClN5O5P/c1-10(2)30-32(28,31-11(3)4)9-29-15-12(5)16(20(7,27)13(15)6)26-8-23-14-17(21)24-19(22)25-18(14)26/h8,10-11,13,15-16,27H,5,9H2,1-4,6-7H3,(H2,22,24,25)/t13-,15+,16-,20-/m1/s1.
What are the key properties of (1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol?
(1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol has a molecular weight of 487.93 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]-1,5-dimethyl-3-methylidenecyclopentan-1-ol is sourced from PubChem (CID 59157882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).