[(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

C50H60N6O12 — CID 159437595

IUPAC[(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
SMILESCCCCCCc1ccc(C(=O)OC[C@H]2OC[C@@H](n3ccc(N)nc3=O)O2)cc1.CCCCCCc1ccc(C(=O)OC[C@H]2OC[C@@H](n3ccc(NC(=O)OCc4ccccc4)nc3=O)O2)cc1
InChIInChI=1S/C29H33N3O7.C21H27N3O5/c1-2-3-4-6-9-21-12-14-23(15-13-21)27(33)37-20-26-36-19-25(39-26)32-17-16-24(30-28(32)34)31-29(35)38-18-22-10-7-5-8-11-22;1-2-3-4-5-6-15-7-9-16(10-8-15)20(25)28-14-19-27-13-18(29-19)24-12-11-17(22)23-21(24)26/h5,7-8,10-17,25-26H,2-4,6,9,18-20H2,1H3,(H,30,31,34,35);7-12,18-19H,2-6,13-14H2,1H3,(H2,22,23,26)/t25-,26-;18-,19-/m00/s1
InChIKeyLRTQUODSPGSGER-JPHLANIVSA-N
MW937.06 g/mol
LogP7.52
Rot. Bonds21

About [(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

[(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 (PubChem CID 159437595) has the molecular formula C50H60N6O12 and a molecular weight of 937.06 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159437595
Molecular FormulaC50H60N6O12
Molecular Weight937.06 g/mol
Exact Mass936.43
IUPAC Name[(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
SMILESCCCCCCc1ccc(C(=O)OC[C@H]2OC[C@@H](n3ccc(N)nc3=O)O2)cc1.CCCCCCc1ccc(C(=O)OC[C@H]2OC[C@@H](n3ccc(NC(=O)OCc4ccccc4)nc3=O)O2)cc1
InChIInChI=1S/C29H33N3O7.C21H27N3O5/c1-2-3-4-6-9-21-12-14-23(15-13-21)27(33)37-20-26-36-19-25(39-26)32-17-16-24(30-28(32)34)31-29(35)38-18-22-10-7-5-8-11-22;1-2-3-4-5-6-15-7-9-16(10-8-15)20(25)28-14-19-27-13-18(29-19)24-12-11-17(22)23-21(24)26/h5,7-8,10-17,25-26H,2-4,6,9,18-20H2,1H3,(H,30,31,34,35);7-12,18-19H,2-6,13-14H2,1H3,(H2,22,23,26)/t25-,26-;18-,19-/m00/s1
InChIKeyLRTQUODSPGSGER-JPHLANIVSA-N
XLogP7.52
TPSA223.65 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.06
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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-hexylbenzoate;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate with MolForge

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Related Compounds

[(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
(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
[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate
CID 72634930
N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide
CID 59035858
benzyl N-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 10665195
ethyl N-[1-[(2S,4S)-2-formyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142134209
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-methyl-3,3-diphenylpropanoate
CID 59035767
(3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid
CID 126482567
[(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

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-hexylbenzoate;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCc1ccc(C(=O)OC[C@H]2OC[C@@H](n3ccc(N)nc3=O)O2)cc1.CCCCCCc1ccc(C(=O)OC[C@H]2OC[C@@H](n3ccc(NC(=O)OCc4ccccc4)nc3=O)O2)cc1.
What is the InChIKey of [(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?
The InChIKey is LRTQUODSPGSGER-JPHLANIVSA-N. The full InChI is InChI=1S/C29H33N3O7.C21H27N3O5/c1-2-3-4-6-9-21-12-14-23(15-13-21)27(33)37-20-26-36-19-25(39-26)32-17-16-24(30-28(32)34)31-29(35)38-18-22-10-7-5-8-11-22;1-2-3-4-5-6-15-7-9-16(10-8-15)20(25)28-14-19-27-13-18(29-19)24-12-11-17(22)23-21(24)26/h5,7-8,10-17,25-26H,2-4,6,9,18-20H2,1H3,(H,30,31,34,35);7-12,18-19H,2-6,13-14H2,1H3,(H2,22,23,26)/t25-,26-;18-,19-/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 937.06 g/mol, XLogP of 7.52, 21 rotatable bonds, 2 hydrogen bond donors, and 17 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-hexylbenzoate;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate is sourced from PubChem (CID 159437595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).