[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate

C50H74N6O13 — CID 157101180

IUPAC[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC[C@H]2OC[C@@H](n3ccc(N)nc3=O)O2)CC1.CCCCCC1CCC(C(=O)OC[C@H]2OC[C@@H](n3ccc(NC(=O)OCc4ccccc4)nc3=O)O2)CC1.CCO
InChIInChI=1S/C28H37N3O7.C20H31N3O5.C2H6O/c1-2-3-5-8-20-11-13-22(14-12-20)26(32)36-19-25-35-18-24(38-25)31-16-15-23(29-27(31)33)30-28(34)37-17-21-9-6-4-7-10-21;1-2-3-4-5-14-6-8-15(9-7-14)19(24)27-13-18-26-12-17(28-18)23-11-10-16(21)22-20(23)25;1-2-3/h4,6-7,9-10,15-16,20,22,24-25H,2-3,5,8,11-14,17-19H2,1H3,(H,29,30,33,34);10-11,14-15,17-18H,2-9,12-13H2,1H3,(H2,21,22,25);3H,2H2,1H3/t20?,22?,24-,25-;14?,15?,17-,18-;/m00./s1
InChIKeyAFTXEQHPRLNPAH-NQCOKWIHSA-N
MW967.17 g/mol
LogP7.42
Rot. Bonds19

About [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate

[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate (PubChem CID 157101180) has the molecular formula C50H74N6O13 and a molecular weight of 967.17 g/mol. Its IUPAC name is [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate
PubChem CID157101180
Molecular FormulaC50H74N6O13
Molecular Weight967.17 g/mol
Exact Mass966.53
IUPAC Name[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC[C@H]2OC[C@@H](n3ccc(N)nc3=O)O2)CC1.CCCCCC1CCC(C(=O)OC[C@H]2OC[C@@H](n3ccc(NC(=O)OCc4ccccc4)nc3=O)O2)CC1.CCO
InChIInChI=1S/C28H37N3O7.C20H31N3O5.C2H6O/c1-2-3-5-8-20-11-13-22(14-12-20)26(32)36-19-25-35-18-24(38-25)31-16-15-23(29-27(31)33)30-28(34)37-17-21-9-6-4-7-10-21;1-2-3-4-5-14-6-8-15(9-7-14)19(24)27-13-18-26-12-17(28-18)23-11-10-16(21)22-20(23)25;1-2-3/h4,6-7,9-10,15-16,20,22,24-25H,2-3,5,8,11-14,17-19H2,1H3,(H,29,30,33,34);10-11,14-15,17-18H,2-9,12-13H2,1H3,(H2,21,22,25);3H,2H2,1H3/t20?,22?,24-,25-;14?,15?,17-,18-;/m00./s1
InChIKeyAFTXEQHPRLNPAH-NQCOKWIHSA-N
XLogP7.42
TPSA243.88 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.17
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate with MolForge

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Related Compounds

[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate
CID 159437595
N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide
CID 59035700
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
benzyl N-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 10665195
[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate
CID 72634930
ethyl N-[1-[(2S,4S)-2-formyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142134209
1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea
CID 59035568
[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 59035796
[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 59035728
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076
4-amino-1-[2-(oxan-2-yloxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 59035820

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate (CID 157101180) is [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)OC[C@H]2OC[C@@H](n3ccc(N)nc3=O)O2)CC1.CCCCCC1CCC(C(=O)OC[C@H]2OC[C@@H](n3ccc(NC(=O)OCc4ccccc4)nc3=O)O2)CC1.CCO.
What is the InChIKey of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate?
The InChIKey is AFTXEQHPRLNPAH-NQCOKWIHSA-N. The full InChI is InChI=1S/C28H37N3O7.C20H31N3O5.C2H6O/c1-2-3-5-8-20-11-13-22(14-12-20)26(32)36-19-25-35-18-24(38-25)31-16-15-23(29-27(31)33)30-28(34)37-17-21-9-6-4-7-10-21;1-2-3-4-5-14-6-8-15(9-7-14)19(24)27-13-18-26-12-17(28-18)23-11-10-16(21)22-20(23)25;1-2-3/h4,6-7,9-10,15-16,20,22,24-25H,2-3,5,8,11-14,17-19H2,1H3,(H,29,30,33,34);10-11,14-15,17-18H,2-9,12-13H2,1H3,(H2,21,22,25);3H,2H2,1H3/t20?,22?,24-,25-;14?,15?,17-,18-;/m00./s1.
What are the key properties of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate?
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate has a molecular weight of 967.17 g/mol, XLogP of 7.42, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 157101180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).