(2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C14H17N5O4 — CID 11537020

IUPAC(2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(N)c12
InChIInChI=1S/C14H17N5O4/c1-2-3-6-4-19(12-8(6)11(15)17-14(16)18-12)13-10(22)9(21)7(5-20)23-13/h4,7,9-10,13,20-22H,5H2,1H3,(H4,15,16,17,18)/t7-,9-,10-,13-/m1/s1
InChIKeyHLRSSZWTQGPMCB-QYVSTXNMSA-N
MW319.32 g/mol
LogP-1.42
Rot. Bonds2

About (2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11537020) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11537020
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name(2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(N)c12
InChIInChI=1S/C14H17N5O4/c1-2-3-6-4-19(12-8(6)11(15)17-14(16)18-12)13-10(22)9(21)7(5-20)23-13/h4,7,9-10,13,20-22H,5H2,1H3,(H4,15,16,17,18)/t7-,9-,10-,13-/m1/s1
InChIKeyHLRSSZWTQGPMCB-QYVSTXNMSA-N
XLogP-1.42
TPSA152.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(2,4-diamino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11616473
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 90686377
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664
(2R,3R,4S,5R)-2-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 145255654
(2R,3R,4S,5R)-5-(2,4-diamino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11223569
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid
CID 126564482
4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N,2-trimethylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126585939
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 66892296
N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane
CID 142198643
(2R,4R,5R)-2-(4-amino-5-hexa-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-ol
CID 59267107
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 11537020) is (2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(N)c12.
What is the InChIKey of (2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HLRSSZWTQGPMCB-QYVSTXNMSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-2-3-6-4-19(12-8(6)11(15)17-14(16)18-12)13-10(22)9(21)7(5-20)23-13/h4,7,9-10,13,20-22H,5H2,1H3,(H4,15,16,17,18)/t7-,9-,10-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 319.32 g/mol, XLogP of -1.42, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11537020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).