(Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal

C16H20N4O3 — CID 143012505

IUPAC(Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal
SMILESC/C(=C/C=O)c1cn(C2O[C@H](CO)C[C@@H]2C)c2ncnc(N)c12
InChIInChI=1S/C16H20N4O3/c1-9(3-4-21)12-6-20(15-13(12)14(17)18-8-19-15)16-10(2)5-11(7-22)23-16/h3-4,6,8,10-11,16,22H,5,7H2,1-2H3,(H2,17,18,19)/b9-3-/t10-,11-,16?/m0/s1
InChIKeyQMWGVVDEQJHACE-MCDRUWBRSA-N
MW316.36 g/mol
LogP1.53
Rot. Bonds4

About (Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal

(Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal (PubChem CID 143012505) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal.

Molecular Properties

Compound Name(Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal
PubChem CID143012505
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal
SMILESC/C(=C/C=O)c1cn(C2O[C@H](CO)C[C@@H]2C)c2ncnc(N)c12
InChIInChI=1S/C16H20N4O3/c1-9(3-4-21)12-6-20(15-13(12)14(17)18-8-19-15)16-10(2)5-11(7-22)23-16/h3-4,6,8,10-11,16,22H,5,7H2,1-2H3,(H2,17,18,19)/b9-3-/t10-,11-,16?/m0/s1
InChIKeyQMWGVVDEQJHACE-MCDRUWBRSA-N
XLogP1.53
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal with MolForge

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Related Compounds

4-amino-7-[(2R,3S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 142834340
(Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal
CID 89009736
(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 138579625
(3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 138565768
(2R,3R,5S)-2-[4-amino-5-(4-ethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 138579691
4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71344855
4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 131965797
[(2S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
CID 170064725
[(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate
CID 142266647
N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 175677675
4-amino-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 156597119

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal?
The IUPAC name of (Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal (CID 143012505) is (Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal.
What is the SMILES notation for (Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal?
The canonical SMILES for (Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal is C/C(=C/C=O)c1cn(C2O[C@H](CO)C[C@@H]2C)c2ncnc(N)c12.
What is the InChIKey of (Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal?
The InChIKey is QMWGVVDEQJHACE-MCDRUWBRSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9(3-4-21)12-6-20(15-13(12)14(17)18-8-19-15)16-10(2)5-11(7-22)23-16/h3-4,6,8,10-11,16,22H,5,7H2,1-2H3,(H2,17,18,19)/b9-3-/t10-,11-,16?/m0/s1.
What are the key properties of (Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal?
(Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal has a molecular weight of 316.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal is sourced from PubChem (CID 143012505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).