4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione

C18H29N3O12 — CID 175411070

IUPAC4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione
SMILESNC(Cc1cnc[nH]1)C(=O)C(O)(C(=O)C1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)C(O)C(O)CO
InChIInChI=1S/C18H29N3O12/c19-8(1-7-2-20-6-21-7)13(28)18(32,15(30)11(26)9(25)3-22)16(31)17(5-24)14(29)12(27)10(4-23)33-17/h2,6,8-12,14-15,22-27,29-30,32H,1,3-5,19H2,(H,20,21)/t8?,9?,10-,11?,12-,14+,15?,17?,18?/m1/s1
InChIKeyIXAMWUACLPOFLX-YQETUNJVSA-N
MW479.44 g/mol
LogP-6.93
Rot. Bonds12

About 4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione

4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione (PubChem CID 175411070) has the molecular formula C18H29N3O12 and a molecular weight of 479.44 g/mol. Its IUPAC name is 4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione.

Molecular Properties

Compound Name4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione
PubChem CID175411070
Molecular FormulaC18H29N3O12
Molecular Weight479.44 g/mol
Exact Mass479.18
IUPAC Name4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione
SMILESNC(Cc1cnc[nH]1)C(=O)C(O)(C(=O)C1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)C(O)C(O)CO
InChIInChI=1S/C18H29N3O12/c19-8(1-7-2-20-6-21-7)13(28)18(32,15(30)11(26)9(25)3-22)16(31)17(5-24)14(29)12(27)10(4-23)33-17/h2,6,8-12,14-15,22-27,29-30,32H,1,3-5,19H2,(H,20,21)/t8?,9?,10-,11?,12-,14+,15?,17?,18?/m1/s1
InChIKeyIXAMWUACLPOFLX-YQETUNJVSA-N
XLogP-6.93
TPSA280.14 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500479.44
LogP ≤ 5-6.93
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
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2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
2-[3-aminopropanoyl-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 134282209
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812
bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoate);manganese(2+)
CID 68767985

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione?
The IUPAC name of 4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione (CID 175411070) is 4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione.
What is the SMILES notation for 4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione?
The canonical SMILES for 4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione is NC(Cc1cnc[nH]1)C(=O)C(O)(C(=O)C1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)C(O)C(O)CO.
What is the InChIKey of 4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione?
The InChIKey is IXAMWUACLPOFLX-YQETUNJVSA-N. The full InChI is InChI=1S/C18H29N3O12/c19-8(1-7-2-20-6-21-7)13(28)18(32,15(30)11(26)9(25)3-22)16(31)17(5-24)14(29)12(27)10(4-23)33-17/h2,6,8-12,14-15,22-27,29-30,32H,1,3-5,19H2,(H,20,21)/t8?,9?,10-,11?,12-,14+,15?,17?,18?/m1/s1.
What are the key properties of 4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione?
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione has a molecular weight of 479.44 g/mol, XLogP of -6.93, 12 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-(1H-imidazol-5-yl)-2-(1,2,3,4-tetrahydroxybutyl)pentane-1,3-dione is sourced from PubChem (CID 175411070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).