4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one

C11H14IN3O4 — CID 91372645

IUPAC4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)cc1C=CI
InChIInChI=1S/C11H14IN3O4/c12-2-1-6-4-15(11(18)14-9(6)13)10-8(17)3-7(5-16)19-10/h1-2,4,7-8,10,16-17H,3,5H2,(H2,13,14,18)/t7-,8+,10+/m0/s1
InChIKeyTXRCPWNDUMEXJX-QXFUBDJGSA-N
MW379.15 g/mol
LogP-0.13
Rot. Bonds3

About 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one

4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one (PubChem CID 91372645) has the molecular formula C11H14IN3O4 and a molecular weight of 379.15 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
PubChem CID91372645
Molecular FormulaC11H14IN3O4
Molecular Weight379.15 g/mol
Exact Mass379.00
IUPAC Name4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)cc1C=CI
InChIInChI=1S/C11H14IN3O4/c12-2-1-6-4-15(11(18)14-9(6)13)10-8(17)3-7(5-16)19-10/h1-2,4,7-8,10,16-17H,3,5H2,(H2,13,14,18)/t7-,8+,10+/m0/s1
InChIKeyTXRCPWNDUMEXJX-QXFUBDJGSA-N
XLogP-0.13
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.15
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91152277
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one
CID 67459995
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one
CID 67463831
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one
CID 67460533
5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90992637
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 57076811
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one
CID 59883266
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
5-bromo-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91351609
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
methyl 3-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoate
CID 54077597

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one (CID 91372645) is 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@H](CO)C[C@H]2O)cc1C=CI.
What is the InChIKey of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one?
The InChIKey is TXRCPWNDUMEXJX-QXFUBDJGSA-N. The full InChI is InChI=1S/C11H14IN3O4/c12-2-1-6-4-15(11(18)14-9(6)13)10-8(17)3-7(5-16)19-10/h1-2,4,7-8,10,16-17H,3,5H2,(H2,13,14,18)/t7-,8+,10+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one?
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one has a molecular weight of 379.15 g/mol, XLogP of -0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one is sourced from PubChem (CID 91372645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).