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

C14H19N5O — CID 46939234

IUPAC(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-prop-2-enylpyrrolidin-3-ol
SMILESC=CC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C14H19N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h2,4,8-9,11,16,20H,1,3,5-7H2,(H2,15,17,18)/t9-,11-/m0/s1
InChIKeyODBPJJXCZYWWCZ-ONGXEEELSA-N
MW273.34 g/mol
LogP0.91
Rot. Bonds4

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

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-prop-2-enylpyrrolidin-3-ol (PubChem CID 46939234) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-prop-2-enylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-prop-2-enylpyrrolidin-3-ol
PubChem CID46939234
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-prop-2-enylpyrrolidin-3-ol
SMILESC=CC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C14H19N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h2,4,8-9,11,16,20H,1,3,5-7H2,(H2,15,17,18)/t9-,11-/m0/s1
InChIKeyODBPJJXCZYWWCZ-ONGXEEELSA-N
XLogP0.91
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-prop-2-enylpyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-prop-2-enylpyrrolidin-3-ol (CID 46939234) is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-prop-2-enylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-prop-2-enylpyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-prop-2-enylpyrrolidin-3-ol is C=CC[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-prop-2-enylpyrrolidin-3-ol?
The InChIKey is ODBPJJXCZYWWCZ-ONGXEEELSA-N. The full InChI is InChI=1S/C14H19N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h2,4,8-9,11,16,20H,1,3,5-7H2,(H2,15,17,18)/t9-,11-/m0/s1.
What are the key properties of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-prop-2-enylpyrrolidin-3-ol?
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-prop-2-enylpyrrolidin-3-ol has a molecular weight of 273.34 g/mol, XLogP of 0.91, 4 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-prop-2-enylpyrrolidin-3-ol is sourced from PubChem (CID 46939234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).