[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate

C19H28ClN5O4 — CID 21140891

IUPAC[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
SMILESCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C19H28ClN5O4/c1-2-3-4-5-6-7-8-15(27)28-10-13-12(26)9-14(29-13)25-11-22-16-17(21)23-19(20)24-18(16)25/h11-14,26H,2-10H2,1H3,(H2,21,23,24)/t12-,13+,14+/m0/s1
InChIKeyCQZHJCCRHQBDDU-BFHYXJOUSA-N
MW425.92 g/mol
LogP3.00
Rot. Bonds10

About [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate

[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate (PubChem CID 21140891) has the molecular formula C19H28ClN5O4 and a molecular weight of 425.92 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
PubChem CID21140891
Molecular FormulaC19H28ClN5O4
Molecular Weight425.92 g/mol
Exact Mass425.18
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
SMILESCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C19H28ClN5O4/c1-2-3-4-5-6-7-8-15(27)28-10-13-12(26)9-14(29-13)25-11-22-16-17(21)23-19(20)24-18(16)25/h11-14,26H,2-10H2,1H3,(H2,21,23,24)/t12-,13+,14+/m0/s1
InChIKeyCQZHJCCRHQBDDU-BFHYXJOUSA-N
XLogP3.00
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
CID 122183280
5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
CID 123536828
2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 134326776
amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate
CID 170899497
[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
CID 22875324
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
CID 166754337
[(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate
CID 144647875
acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane
CID 156861166
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57346562
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
CID 66553231

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate (CID 21140891) is [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate is CCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate?
The InChIKey is CQZHJCCRHQBDDU-BFHYXJOUSA-N. The full InChI is InChI=1S/C19H28ClN5O4/c1-2-3-4-5-6-7-8-15(27)28-10-13-12(26)9-14(29-13)25-11-22-16-17(21)23-19(20)24-18(16)25/h11-14,26H,2-10H2,1H3,(H2,21,23,24)/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate?
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate has a molecular weight of 425.92 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate is sourced from PubChem (CID 21140891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).