[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate

C29H29N3O9 — CID 90819846

IUPAC[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1cc(C)c(OC(=O)OC[C@H]3OC[C@@H](n4ccc(N)nc4=O)O3)c(C)c1)C2
InChIInChI=1S/C29H29N3O9/c1-15-7-17(9-19-10-18-11-21(36-3)22(37-4)12-20(18)26(19)33)8-16(2)27(15)41-29(35)39-14-25-38-13-24(40-25)32-6-5-23(30)31-28(32)34/h5-9,11-12,24-25H,10,13-14H2,1-4H3,(H2,30,31,34)/t24-,25-/m0/s1
InChIKeyQTIRMULSCJFMPK-DQEYMECFSA-N
MW563.56 g/mol
LogP3.37
Rot. Bonds7

About [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate

[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate (PubChem CID 90819846) has the molecular formula C29H29N3O9 and a molecular weight of 563.56 g/mol. Its IUPAC name is [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate.

Molecular Properties

Compound Name[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate
PubChem CID90819846
Molecular FormulaC29H29N3O9
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Name[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1cc(C)c(OC(=O)OC[C@H]3OC[C@@H](n4ccc(N)nc4=O)O3)c(C)c1)C2
InChIInChI=1S/C29H29N3O9/c1-15-7-17(9-19-10-18-11-21(36-3)22(37-4)12-20(18)26(19)33)8-16(2)27(15)41-29(35)39-14-25-38-13-24(40-25)32-6-5-23(30)31-28(32)34/h5-9,11-12,24-25H,10,13-14H2,1-4H3,(H2,30,31,34)/t24-,25-/m0/s1
InChIKeyQTIRMULSCJFMPK-DQEYMECFSA-N
XLogP3.37
TPSA150.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate with MolForge

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

Launch Full Analysis

Related Compounds

[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid
CID 157442032
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 5469772
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
4-amino-1-[2-(oxan-2-yloxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 59035820
5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132
(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one
CID 71705478
4-amino-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174252906
4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-benzylbenzoate;3-phenylbenzoic acid
CID 158643671
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid
CID 87200671
[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate
CID 72634930
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
CID 138858216

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-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate?
The IUPAC name of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate (CID 90819846) is [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate.
What is the SMILES notation for [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate?
The canonical SMILES for [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate is COc1cc2c(cc1OC)C(=O)C(=Cc1cc(C)c(OC(=O)OC[C@H]3OC[C@@H](n4ccc(N)nc4=O)O3)c(C)c1)C2.
What is the InChIKey of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate?
The InChIKey is QTIRMULSCJFMPK-DQEYMECFSA-N. The full InChI is InChI=1S/C29H29N3O9/c1-15-7-17(9-19-10-18-11-21(36-3)22(37-4)12-20(18)26(19)33)8-16(2)27(15)41-29(35)39-14-25-38-13-24(40-25)32-6-5-23(30)31-28(32)34/h5-9,11-12,24-25H,10,13-14H2,1-4H3,(H2,30,31,34)/t24-,25-/m0/s1.
What are the key properties of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate?
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate has a molecular weight of 563.56 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 12 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-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate is sourced from PubChem (CID 90819846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).