[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate

C15H20N6O7 — CID 59789654

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate
SMILESO=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20N6O7/c22-8-3-1-2-7(8)19-13-10-14(17-5-16-13)20(6-18-10)15-12(24)11(23)9(28-15)4-27-21(25)26/h5-9,11-12,15,22-24H,1-4H2,(H,16,17,19)/t7-,8+,9-,11-,12-,15-/m1/s1
InChIKeyNTTXJWBNZWQWED-CYZRSLADSA-N
MW396.36 g/mol
LogP-1.02
Rot. Bonds6

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate (PubChem CID 59789654) has the molecular formula C15H20N6O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate
PubChem CID59789654
Molecular FormulaC15H20N6O7
Molecular Weight396.36 g/mol
Exact Mass396.14
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate
SMILESO=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20N6O7/c22-8-3-1-2-7(8)19-13-10-14(17-5-16-13)20(6-18-10)15-12(24)11(23)9(28-15)4-27-21(25)26/h5-9,11-12,15,22-24H,1-4H2,(H,16,17,19)/t7-,8+,9-,11-,12-,15-/m1/s1
InChIKeyNTTXJWBNZWQWED-CYZRSLADSA-N
XLogP-1.02
TPSA177.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828
(2R,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167070145
(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
CID 16656271
(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane
CID 160708997
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 46874349
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 53390268
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[[hydroperoxy(hydroxy)amino]oxymethyl]oxolane-3,4-diol
CID 88892627
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
(2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 165345775
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate (CID 59789654) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate is O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate?
The InChIKey is NTTXJWBNZWQWED-CYZRSLADSA-N. The full InChI is InChI=1S/C15H20N6O7/c22-8-3-1-2-7(8)19-13-10-14(17-5-16-13)20(6-18-10)15-12(24)11(23)9(28-15)4-27-21(25)26/h5-9,11-12,15,22-24H,1-4H2,(H,16,17,19)/t7-,8+,9-,11-,12-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate has a molecular weight of 396.36 g/mol, XLogP of -1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate is sourced from PubChem (CID 59789654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).