[5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium

C15H26N5O15P2+ — CID 87178941

IUPAC[5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium
SMILESC=[N+](NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)c1c(C(N)=O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H25N5O15P2/c1-19(18-13-10(23)8(21)5(34-13)2-32-36(26,27)28)14-7(12(16)25)17-4-20(14)15-11(24)9(22)6(35-15)3-33-37(29,30)31/h4-6,8-11,13,15,18,21-24H,1-3H2,(H5-,16,25,26,27,28,29,30,31)/p+1/t5-,6-,8-,9-,10-,11-,13?,15?/m1/s1
InChIKeyNPIMVPGKIJDQQX-SMDDJEBRSA-O
MW578.34 g/mol
LogP-4.88
Rot. Bonds11

About [5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium

[5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium (PubChem CID 87178941) has the molecular formula C15H26N5O15P2+ and a molecular weight of 578.34 g/mol. Its IUPAC name is [5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium.

Molecular Properties

Compound Name[5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium
PubChem CID87178941
Molecular FormulaC15H26N5O15P2+
Molecular Weight578.34 g/mol
Exact Mass578.09
IUPAC Name[5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium
SMILESC=[N+](NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)c1c(C(N)=O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H25N5O15P2/c1-19(18-13-10(23)8(21)5(34-13)2-32-36(26,27)28)14-7(12(16)25)17-4-20(14)15-11(24)9(22)6(35-15)3-33-37(29,30)31/h4-6,8-11,13,15,18,21-24H,1-3H2,(H5-,16,25,26,27,28,29,30,31)/p+1/t5-,6-,8-,9-,10-,11-,13?,15?/m1/s1
InChIKeyNPIMVPGKIJDQQX-SMDDJEBRSA-O
XLogP-4.88
TPSA308.85 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.34
LogP ≤ 5-4.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium with MolForge

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Related Compounds

[5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 1012
[(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 101084770
4-[[5-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-4-oxobutanoic acid
CID 163026471
ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 23271569
[(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10458529
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
[(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 70148580
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
CID 131877550
CID 131877550
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3S,4R,5R)-5-(5-aminoimidazol-1-yl)-3,4-dihydroxy(413C)oxolan-2-yl]methyl dihydrogen phosphate
CID 11335428

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium?
The IUPAC name of [5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium (CID 87178941) is [5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium.
What is the SMILES notation for [5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium?
The canonical SMILES for [5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium is C=[N+](NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)c1c(C(N)=O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium?
The InChIKey is NPIMVPGKIJDQQX-SMDDJEBRSA-O. The full InChI is InChI=1S/C15H25N5O15P2/c1-19(18-13-10(23)8(21)5(34-13)2-32-36(26,27)28)14-7(12(16)25)17-4-20(14)15-11(24)9(22)6(35-15)3-33-37(29,30)31/h4-6,8-11,13,15,18,21-24H,1-3H2,(H5-,16,25,26,27,28,29,30,31)/p+1/t5-,6-,8-,9-,10-,11-,13?,15?/m1/s1.
What are the key properties of [5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium?
[5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium has a molecular weight of 578.34 g/mol, XLogP of -4.88, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-methylideneazanium is sourced from PubChem (CID 87178941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).