2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione

C10H11N5O7 — CID 172965121

IUPAC2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione
SMILES[H]/N=C1/N=C2C(=NC(=O)N2[C@]2(O)O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C10H11N5O7/c11-8-13-6-3(7(19)14-8)12-9(20)15(6)10(21)5(18)4(17)2(1-16)22-10/h2,4-5,16-18,21H,1H2,(H2,11,14,19)/t2-,4-,5-,10-/m1/s1
InChIKeyKVXWDOYGJZULKR-CFHHKUALSA-N
MW313.23 g/mol
LogP-3.91
Rot. Bonds2

About 2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione

2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione (PubChem CID 172965121) has the molecular formula C10H11N5O7 and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione.

Molecular Properties

Compound Name2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione
PubChem CID172965121
Molecular FormulaC10H11N5O7
Molecular Weight313.23 g/mol
Exact Mass313.07
IUPAC Name2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione
SMILES[H]/N=C1/N=C2C(=NC(=O)N2[C@]2(O)O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C10H11N5O7/c11-8-13-6-3(7(19)14-8)12-9(20)15(6)10(21)5(18)4(17)2(1-16)22-10/h2,4-5,16-18,21H,1H2,(H2,11,14,19)/t2-,4-,5-,10-/m1/s1
InChIKeyKVXWDOYGJZULKR-CFHHKUALSA-N
XLogP-3.91
TPSA188.13 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.23
LogP ≤ 5-3.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione
CID 157423768
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione
CID 150210271
6-amino-3-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydropyrimidin-2-one
CID 67600856
5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150913163
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one
CID 140510094
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-purin-6-one;hydrate
CID 146674704
(2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
CID 11529514
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one
CID 162167240
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(2R,3R,4S,5R)-2-fluoro-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 150112365
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one
CID 177270562

Frequently Asked Questions

What is the IUPAC name of 2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione?
The IUPAC name of 2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione (CID 172965121) is 2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione.
What is the SMILES notation for 2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione?
The canonical SMILES for 2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione is [H]/N=C1/N=C2C(=NC(=O)N2[C@]2(O)O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1.
What is the InChIKey of 2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione?
The InChIKey is KVXWDOYGJZULKR-CFHHKUALSA-N. The full InChI is InChI=1S/C10H11N5O7/c11-8-13-6-3(7(19)14-8)12-9(20)15(6)10(21)5(18)4(17)2(1-16)22-10/h2,4-5,16-18,21H,1H2,(H2,11,14,19)/t2-,4-,5-,10-/m1/s1.
What are the key properties of 2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione?
2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione has a molecular weight of 313.23 g/mol, XLogP of -3.91, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione is sourced from PubChem (CID 172965121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).