[(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

C25H38N8O9 — CID 24997360

IUPAC[(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
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(N[C@H]3CC[C@@H](O)C3)ncnc21
InChIInChI=1S/C25H38N8O9/c1-11(2)16(26)24(35)41-19-15(8-39-33(37)38)40-23(20(19)42-25(36)17(27)12(3)4)32-10-30-18-21(28-9-29-22(18)32)31-13-5-6-14(34)7-13/h9-17,19-20,23,34H,5-8,26-27H2,1-4H3,(H,28,29,31)/t13-,14+,15+,16-,17-,19+,20+,23+/m0/s1
InChIKeySKUYZTWYMFHXPX-IBYLKTNHSA-N
MW594.63 g/mol
LogP0.05
Rot. Bonds12

About [(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

[(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 (PubChem CID 24997360) has the molecular formula C25H38N8O9 and a molecular weight of 594.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24997360
Molecular FormulaC25H38N8O9
Molecular Weight594.63 g/mol
Exact Mass594.28
IUPAC Name[(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
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(N[C@H]3CC[C@@H](O)C3)ncnc21
InChIInChI=1S/C25H38N8O9/c1-11(2)16(26)24(35)41-19-15(8-39-33(37)38)40-23(20(19)42-25(36)17(27)12(3)4)32-10-30-18-21(28-9-29-22(18)32)31-13-5-6-14(34)7-13/h9-17,19-20,23,34H,5-8,26-27H2,1-4H3,(H,28,29,31)/t13-,14+,15+,16-,17-,19+,20+,23+/m0/s1
InChIKeySKUYZTWYMFHXPX-IBYLKTNHSA-N
XLogP0.05
TPSA242.10 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(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
[(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,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 59069998
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate
CID 59789654
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 46874349
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 157488141
[(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 102155655
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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(N[C@H]3CC[C@@H](O)C3)ncnc21.
What is the InChIKey of [(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?
The InChIKey is SKUYZTWYMFHXPX-IBYLKTNHSA-N. The full InChI is InChI=1S/C25H38N8O9/c1-11(2)16(26)24(35)41-19-15(8-39-33(37)38)40-23(20(19)42-25(36)17(27)12(3)4)32-10-30-18-21(28-9-29-22(18)32)31-13-5-6-14(34)7-13/h9-17,19-20,23,34H,5-8,26-27H2,1-4H3,(H,28,29,31)/t13-,14+,15+,16-,17-,19+,20+,23+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 594.63 g/mol, XLogP of 0.05, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24997360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).