(2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

C11H15N3O3 — CID 170163856

IUPAC(2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@]1(CO)O[C@@H](N2C=CC(N)=NC2)C[C@@H]1O
InChIInChI=1S/C11H15N3O3/c1-2-11(6-15)8(16)5-10(17-11)14-4-3-9(12)13-7-14/h1,3-4,8,10,15-16H,5-7H2,(H2,12,13)/t8-,10+,11+/m0/s1
InChIKeySVGWKCHJIBCKPO-JMJZKYOTSA-N
MW237.26 g/mol
LogP-1.40
Rot. Bonds2

About (2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 170163856) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
PubChem CID170163856
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@]1(CO)O[C@@H](N2C=CC(N)=NC2)C[C@@H]1O
InChIInChI=1S/C11H15N3O3/c1-2-11(6-15)8(16)5-10(17-11)14-4-3-9(12)13-7-14/h1,3-4,8,10,15-16H,5-7H2,(H2,12,13)/t8-,10+,11+/m0/s1
InChIKeySVGWKCHJIBCKPO-JMJZKYOTSA-N
XLogP-1.40
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 176809485
[(2S)-4-(4-amino-2H-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methanol
CID 141336588
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 59968642
7-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137159485
5-bromo-1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 176809437
(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol
CID 140899362
(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol
CID 159858382
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 59968629
(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 176809375

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol (CID 170163856) is (2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol is C#C[C@]1(CO)O[C@@H](N2C=CC(N)=NC2)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is SVGWKCHJIBCKPO-JMJZKYOTSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-2-11(6-15)8(16)5-10(17-11)14-4-3-9(12)13-7-14/h1,3-4,8,10,15-16H,5-7H2,(H2,12,13)/t8-,10+,11+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 237.26 g/mol, XLogP of -1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 170163856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).