(Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal

C14H16N4O4 — CID 89009736

IUPAC(Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal
SMILESNc1ncnc2c1c(/C=C\C=O)cn2C1O[C@H](CO)C[C@H]1O
InChIInChI=1S/C14H16N4O4/c15-12-11-8(2-1-3-19)5-18(13(11)17-7-16-12)14-10(21)4-9(6-20)22-14/h1-3,5,7,9-10,14,20-21H,4,6H2,(H2,15,16,17)/b2-1-/t9-,10+,14?/m0/s1
InChIKeyOGEHHXBNPUQJJT-PIPWNHCOSA-N
MW304.31 g/mol
LogP-0.13
Rot. Bonds4

About (Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal

(Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal (PubChem CID 89009736) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is (Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal
PubChem CID89009736
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name(Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal
SMILESNc1ncnc2c1c(/C=C\C=O)cn2C1O[C@H](CO)C[C@H]1O
InChIInChI=1S/C14H16N4O4/c15-12-11-8(2-1-3-19)5-18(13(11)17-7-16-12)14-10(21)4-9(6-20)22-14/h1-3,5,7,9-10,14,20-21H,4,6H2,(H2,15,16,17)/b2-1-/t9-,10+,14?/m0/s1
InChIKeyOGEHHXBNPUQJJT-PIPWNHCOSA-N
XLogP-0.13
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal with MolForge

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Related Compounds

(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
(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
4-amino-7-[(2R,3S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 142834340
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91372645
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate
CID 68877790
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
(2R,3R,5S)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 161069180
(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]oxolan-3-ol
CID 166720086

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal?
The IUPAC name of (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) is (Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal.
What is the SMILES notation for (Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal?
The canonical SMILES for (Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal is Nc1ncnc2c1c(/C=C\C=O)cn2C1O[C@H](CO)C[C@H]1O.
What is the InChIKey of (Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal?
The InChIKey is OGEHHXBNPUQJJT-PIPWNHCOSA-N. The full InChI is InChI=1S/C14H16N4O4/c15-12-11-8(2-1-3-19)5-18(13(11)17-7-16-12)14-10(21)4-9(6-20)22-14/h1-3,5,7,9-10,14,20-21H,4,6H2,(H2,15,16,17)/b2-1-/t9-,10+,14?/m0/s1.
What are the key properties of (Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal?
(Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal has a molecular weight of 304.31 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal is sourced from PubChem (CID 89009736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).