7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide

C13H17N5O5 — CID 135976404

IUPAC7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1cn(C2O[C@](C)(CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12
InChIInChI=1S/C13H17N5O5/c1-13(3-19)8(21)7(20)12(23-13)18-2-5(9(14)15)6-10(18)16-4-17-11(6)22/h2,4,7-8,12,19-21H,3H2,1H3,(H3,14,15)(H,16,17,22)/t7-,8+,12?,13-/m1/s1
InChIKeyXOBGWTHSCITRLB-HSUMWKLJSA-N
MW323.31 g/mol
LogP-1.99
Rot. Bonds3

About 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide

7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide (PubChem CID 135976404) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide.

Molecular Properties

Compound Name7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide
PubChem CID135976404
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1cn(C2O[C@](C)(CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12
InChIInChI=1S/C13H17N5O5/c1-13(3-19)8(21)7(20)12(23-13)18-2-5(9(14)15)6-10(18)16-4-17-11(6)22/h2,4,7-8,12,19-21H,3H2,1H3,(H3,14,15)(H,16,17,22)/t7-,8+,12?,13-/m1/s1
InChIKeyXOBGWTHSCITRLB-HSUMWKLJSA-N
XLogP-1.99
TPSA170.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.31
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 135991849
7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136766516
7-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136842872
1-[3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 123410725
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744
5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135488818
5-bromo-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136766506
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
[(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate
CID 135497280
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 167690170
(2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 175677591
9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136649956

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The IUPAC name of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide (CID 135976404) is 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide.
What is the SMILES notation for 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The canonical SMILES for 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide is [H]/N=C(\N)c1cn(C2O[C@](C)(CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12.
What is the InChIKey of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
The InChIKey is XOBGWTHSCITRLB-HSUMWKLJSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-13(3-19)8(21)7(20)12(23-13)18-2-5(9(14)15)6-10(18)16-4-17-11(6)22/h2,4,7-8,12,19-21H,3H2,1H3,(H3,14,15)(H,16,17,22)/t7-,8+,12?,13-/m1/s1.
What are the key properties of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide?
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide has a molecular weight of 323.31 g/mol, XLogP of -1.99, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide is sourced from PubChem (CID 135976404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).