[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate

C25H37ClN8O8 — CID 25001166

IUPAC[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](N)C(C)C)[C@@H](CO[N+](=O)[O-])O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C25H37ClN8O8/c1-11(2)15(27)23(35)41-18-14(9-39-34(37)38)40-22(19(18)42-24(36)16(28)12(3)4)33-10-29-17-20(30-13-7-5-6-8-13)31-25(26)32-21(17)33/h10-16,18-19,22H,5-9,27-28H2,1-4H3,(H,30,31,32)/t14-,15-,16+,18-,19-,22-/m1/s1
InChIKeyOUNVTYIYWJDLJJ-KSSRIFPZSA-N
MW613.07 g/mol
LogP1.73
Rot. Bonds12

About [(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate

[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate (PubChem CID 25001166) has the molecular formula C25H37ClN8O8 and a molecular weight of 613.07 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate
PubChem CID25001166
Molecular FormulaC25H37ClN8O8
Molecular Weight613.07 g/mol
Exact Mass612.24
IUPAC Name[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](N)C(C)C)[C@@H](CO[N+](=O)[O-])O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C25H37ClN8O8/c1-11(2)15(27)23(35)41-18-14(9-39-34(37)38)40-22(19(18)42-24(36)16(28)12(3)4)33-10-29-17-20(30-13-7-5-6-8-13)31-25(26)32-21(17)33/h10-16,18-19,22H,5-9,27-28H2,1-4H3,(H,30,31,32)/t14-,15-,16+,18-,19-,22-/m1/s1
InChIKeyOUNVTYIYWJDLJJ-KSSRIFPZSA-N
XLogP1.73
TPSA221.87 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 24997360
[3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 66911698
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 91176538
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 59789638
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2S,4R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 154988349
[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
CID 11113065

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate (CID 25001166) is [(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](N)C(C)C)[C@@H](CO[N+](=O)[O-])O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate?
The InChIKey is OUNVTYIYWJDLJJ-KSSRIFPZSA-N. The full InChI is InChI=1S/C25H37ClN8O8/c1-11(2)15(27)23(35)41-18-14(9-39-34(37)38)40-22(19(18)42-24(36)16(28)12(3)4)33-10-29-17-20(30-13-7-5-6-8-13)31-25(26)32-21(17)33/h10-16,18-19,22H,5-9,27-28H2,1-4H3,(H,30,31,32)/t14-,15-,16+,18-,19-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate?
[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 613.07 g/mol, XLogP of 1.73, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 25001166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).