[5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol

C15H21N5O3 — CID 89040256

IUPAC[5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol
SMILESC=CCOC1CC(n2cc(CN)c3c(N)ncnc32)OC1CO
InChIInChI=1S/C15H21N5O3/c1-2-3-22-10-4-12(23-11(10)7-21)20-6-9(5-16)13-14(17)18-8-19-15(13)20/h2,6,8,10-12,21H,1,3-5,7,16H2,(H2,17,18,19)
InChIKeyYJLWMWGPYDCVLT-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.32
Rot. Bonds6

About [5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol

[5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol (PubChem CID 89040256) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is [5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol.

Molecular Properties

Compound Name[5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol
PubChem CID89040256
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name[5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol
SMILESC=CCOC1CC(n2cc(CN)c3c(N)ncnc32)OC1CO
InChIInChI=1S/C15H21N5O3/c1-2-3-22-10-4-12(23-11(10)7-21)20-6-9(5-16)13-14(17)18-8-19-15(13)20/h2,6,8,10-12,21H,1,3-5,7,16H2,(H2,17,18,19)
InChIKeyYJLWMWGPYDCVLT-UHFFFAOYSA-N
XLogP0.32
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
4-amino-1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrimidin-2-one
CID 58060006
N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 67474144
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 175676394
[[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 118982951
(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 54435537
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] prop-2-enoate
CID 10402813
[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175676103
N-[[4-amino-1-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 89345352
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169

Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol?
The IUPAC name of [5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol (CID 89040256) is [5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol.
What is the SMILES notation for [5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol?
The canonical SMILES for [5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol is C=CCOC1CC(n2cc(CN)c3c(N)ncnc32)OC1CO.
What is the InChIKey of [5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol?
The InChIKey is YJLWMWGPYDCVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-2-3-22-10-4-12(23-11(10)7-21)20-6-9(5-16)13-14(17)18-8-19-15(13)20/h2,6,8,10-12,21H,1,3-5,7,16H2,(H2,17,18,19).
What are the key properties of [5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol?
[5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol has a molecular weight of 319.37 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol is sourced from PubChem (CID 89040256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).