(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol

C13H15N5O — CID 46939325

IUPAC(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol
SMILESC#C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C13H15N5O/c1-2-8-4-18(6-10(8)19)5-9-3-15-12-11(9)16-7-17-13(12)14/h1,3,7-8,10,15,19H,4-6H2,(H2,14,16,17)/t8-,10-/m0/s1
InChIKeyIONFIEUZJJCGOS-WPRPVWTQSA-N
MW257.30 g/mol
LogP-0.03
Rot. Bonds2

About (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol (PubChem CID 46939325) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol
PubChem CID46939325
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol
SMILESC#C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C13H15N5O/c1-2-8-4-18(6-10(8)19)5-9-3-15-12-11(9)16-7-17-13(12)14/h1,3,7-8,10,15,19H,4-6H2,(H2,14,16,17)/t8-,10-/m0/s1
InChIKeyIONFIEUZJJCGOS-WPRPVWTQSA-N
XLogP-0.03
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol (CID 46939325) is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol is C#C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol?
The InChIKey is IONFIEUZJJCGOS-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H15N5O/c1-2-8-4-18(6-10(8)19)5-9-3-15-12-11(9)16-7-17-13(12)14/h1,3,7-8,10,15,19H,4-6H2,(H2,14,16,17)/t8-,10-/m0/s1.
What are the key properties of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol?
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol has a molecular weight of 257.30 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-ethynylpyrrolidin-3-ol is sourced from PubChem (CID 46939325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).