(2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate

C17H23N7O5 — CID 172738007

IUPAC(2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
SMILESC=C(C)[O-].[N-]=[N+]=NC[C@H]1O[C@@H]([n+]2c[nH]c3c(C4CCOC4)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N7O4.C3H6O/c15-20-19-3-8-11(22)12(23)14(25-8)21-6-18-10-9(7-1-2-24-4-7)16-5-17-13(10)21;1-3(2)4/h5-8,11-12,14,22-23H,1-4H2;4H,1H2,2H3/t7?,8-,11+,12+,14-;/m1./s1
InChIKeyPQQQNXFPJOZLLS-AZYQFYSQSA-N
MW405.42 g/mol
LogP-0.44
Rot. Bonds4

About (2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate

(2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate (PubChem CID 172738007) has the molecular formula C17H23N7O5 and a molecular weight of 405.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
PubChem CID172738007
Molecular FormulaC17H23N7O5
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name(2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
SMILESC=C(C)[O-].[N-]=[N+]=NC[C@H]1O[C@@H]([n+]2c[nH]c3c(C4CCOC4)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N7O4.C3H6O/c15-20-19-3-8-11(22)12(23)14(25-8)21-6-18-10-9(7-1-2-24-4-7)16-5-17-13(10)21;1-3(2)4/h5-8,11-12,14,22-23H,1-4H2;4H,1H2,2H3/t7?,8-,11+,12+,14-;/m1./s1
InChIKeyPQQQNXFPJOZLLS-AZYQFYSQSA-N
XLogP-0.44
TPSA176.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate?
The IUPAC name of (2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate (CID 172738007) is (2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate.
What is the SMILES notation for (2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate?
The canonical SMILES for (2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate is C=C(C)[O-].[N-]=[N+]=NC[C@H]1O[C@@H]([n+]2c[nH]c3c(C4CCOC4)ncnc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate?
The InChIKey is PQQQNXFPJOZLLS-AZYQFYSQSA-N. The full InChI is InChI=1S/C14H17N7O4.C3H6O/c15-20-19-3-8-11(22)12(23)14(25-8)21-6-18-10-9(7-1-2-24-4-7)16-5-17-13(10)21;1-3(2)4/h5-8,11-12,14,22-23H,1-4H2;4H,1H2,2H3/t7?,8-,11+,12+,14-;/m1./s1.
What are the key properties of (2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate?
(2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate has a molecular weight of 405.42 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate is sourced from PubChem (CID 172738007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).