[(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane

C21H33IN4O17P2 — CID 161374486

IUPAC[(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane
SMILESC.C=C1NC(=O)C(I)=CN1[C@@H]1OC(COP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cn([C@@H]2OC(COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C10H14IN2O8P.C10H15N2O9P.CH4/c1-4-12-9(16)5(11)2-13(4)10-8(15)7(14)6(21-10)3-20-22(17,18)19;1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19;/h2,6-8,10,14-15H,1,3H2,(H,12,16)(H2,17,18,19);2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19);1H4/t6?,7-,8-,10-;5?,6-,7-,9-;/m11./s1
InChIKeyVQWXAWMRLMPIMW-BMDZBMJGSA-N
MW802.36 g/mol
LogP-3.07
Rot. Bonds8

About [(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane

[(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane (PubChem CID 161374486) has the molecular formula C21H33IN4O17P2 and a molecular weight of 802.36 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane
PubChem CID161374486
Molecular FormulaC21H33IN4O17P2
Molecular Weight802.36 g/mol
Exact Mass802.04
IUPAC Name[(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane
SMILESC.C=C1NC(=O)C(I)=CN1[C@@H]1OC(COP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cn([C@@H]2OC(COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C10H14IN2O8P.C10H15N2O9P.CH4/c1-4-12-9(16)5(11)2-13(4)10-8(15)7(14)6(21-10)3-20-22(17,18)19;1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19;/h2,6-8,10,14-15H,1,3H2,(H,12,16)(H2,17,18,19);2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19);1H4/t6?,7-,8-,10-;5?,6-,7-,9-;/m11./s1
InChIKeyVQWXAWMRLMPIMW-BMDZBMJGSA-N
XLogP-3.07
TPSA320.10 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.36
LogP ≤ 5-3.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane with MolForge

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Related Compounds

[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[(2R,4S,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 118039497
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
[(2S,5S)-5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57291035
[(2R,3S,4R,5R)-5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3081517
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
[[3,4-dihydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118476610
[(2R,3S,4R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71374245

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane?
The IUPAC name of [(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane (CID 161374486) is [(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane.
What is the SMILES notation for [(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane?
The canonical SMILES for [(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane is C.C=C1NC(=O)C(I)=CN1[C@@H]1OC(COP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cn([C@@H]2OC(COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of [(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane?
The InChIKey is VQWXAWMRLMPIMW-BMDZBMJGSA-N. The full InChI is InChI=1S/C10H14IN2O8P.C10H15N2O9P.CH4/c1-4-12-9(16)5(11)2-13(4)10-8(15)7(14)6(21-10)3-20-22(17,18)19;1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19;/h2,6-8,10,14-15H,1,3H2,(H,12,16)(H2,17,18,19);2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19);1H4/t6?,7-,8-,10-;5?,6-,7-,9-;/m11./s1.
What are the key properties of [(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane?
[(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane has a molecular weight of 802.36 g/mol, XLogP of -3.07, 8 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane is sourced from PubChem (CID 161374486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).