2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one

C14H17IN4O4 — CID 175676394

IUPAC2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESC=CCO[C@H]1C[C@H](n2cc(I)c3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C14H17IN4O4/c1-2-3-22-8-4-10(23-9(8)6-20)19-5-7(15)11-12(19)17-14(16)18-13(11)21/h2,5,8-10,20H,1,3-4,6H2,(H3,16,17,18,21)/t8-,9+,10+/m0/s1
InChIKeyVQEIVYLRMMAWCG-IVZWLZJFSA-N
MW432.22 g/mol
LogP0.76
Rot. Bonds5

About 2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 175676394) has the molecular formula C14H17IN4O4 and a molecular weight of 432.22 g/mol. Its IUPAC name is 2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID175676394
Molecular FormulaC14H17IN4O4
Molecular Weight432.22 g/mol
Exact Mass432.03
IUPAC Name2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESC=CCO[C@H]1C[C@H](n2cc(I)c3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C14H17IN4O4/c1-2-3-22-8-4-10(23-9(8)6-20)19-5-7(15)11-12(19)17-14(16)18-13(11)21/h2,5,8-10,20H,1,3-4,6H2,(H3,16,17,18,21)/t8-,9+,10+/m0/s1
InChIKeyVQEIVYLRMMAWCG-IVZWLZJFSA-N
XLogP0.76
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.22
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrimidin-2-one
CID 58060006
1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58059985
2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137251469
methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate
CID 136723135
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
[5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol
CID 89040256
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
CID 136985529
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 173484331
4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one
CID 58060003
1-[(2R,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 70996457

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one is C=CCO[C@H]1C[C@H](n2cc(I)c3c(=O)[nH]c(N)nc32)O[C@@H]1CO.
What is the InChIKey of 2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is VQEIVYLRMMAWCG-IVZWLZJFSA-N. The full InChI is InChI=1S/C14H17IN4O4/c1-2-3-22-8-4-10(23-9(8)6-20)19-5-7(15)11-12(19)17-14(16)18-13(11)21/h2,5,8-10,20H,1,3-4,6H2,(H3,16,17,18,21)/t8-,9+,10+/m0/s1.
What are the key properties of 2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 432.22 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 175676394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).