[[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C19H31N4O12P — CID 170152653

IUPAC[[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(OC[C@@H]1CC[C@@H](O1)N2C=NC(=C2N)C(=O)N)OCOC(=O)OC(C)C
InChIInChI=1S/C19H31N4O12P/c1-11(2)33-18(25)28-9-31-36(27,32-10-29-19(26)34-12(3)4)30-7-13-5-6-14(35-13)23-8-22-15(16(23)20)17(21)24/h8,11-14H,5-7,9-10,20H2,1-4H3,(H2,21,24)/t13-,14+/m0/s1
InChIKeyBHRSCFPTJKLCME-UONOGXRCSA-N
MW538.40 g/mol
LogP1.60
Rot. Bonds17

About [[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 170152653) has the molecular formula C19H31N4O12P and a molecular weight of 538.40 g/mol. Its IUPAC name is [[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID170152653
Molecular FormulaC19H31N4O12P
Molecular Weight538.40 g/mol
Exact Mass538.17
IUPAC Name[[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(OC[C@@H]1CC[C@@H](O1)N2C=NC(=C2N)C(=O)N)OCOC(=O)OC(C)C
InChIInChI=1S/C19H31N4O12P/c1-11(2)33-18(25)28-9-31-36(27,32-10-29-19(26)34-12(3)4)30-7-13-5-6-14(35-13)23-8-22-15(16(23)20)17(21)24/h8,11-14H,5-7,9-10,20H2,1-4H3,(H2,21,24)/t13-,14+/m0/s1
InChIKeyBHRSCFPTJKLCME-UONOGXRCSA-N
XLogP1.60
TPSA212.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms36
Complexity768

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 170152653) is [[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(OC[C@@H]1CC[C@@H](O1)N2C=NC(=C2N)C(=O)N)OCOC(=O)OC(C)C.
What is the InChIKey of [[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is BHRSCFPTJKLCME-UONOGXRCSA-N. The full InChI is InChI=1S/C19H31N4O12P/c1-11(2)33-18(25)28-9-31-36(27,32-10-29-19(26)34-12(3)4)30-7-13-5-6-14(35-13)23-8-22-15(16(23)20)17(21)24/h8,11-14H,5-7,9-10,20H2,1-4H3,(H2,21,24)/t13-,14+/m0/s1.
What are the key properties of [[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 538.40 g/mol, XLogP of 1.60, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 170152653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).