[2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate

C42H37N3O13 — CID 59035724

IUPAC[2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
SMILESNc1ccn([C@@H]2CO[C@H](COC3(c4ccccc4)OC4OC(COC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C4O3)O2)c(=O)n1
InChIInChI=1S/C42H37N3O13/c43-31-21-22-45(41(49)44-31)32-24-50-33(54-32)25-52-42(29-19-11-4-12-20-29)57-36-35(56-39(48)28-17-9-3-10-18-28)34(55-38(47)27-15-7-2-8-16-27)30(53-40(36)58-42)23-51-37(46)26-13-5-1-6-14-26/h1-22,30,32-36,40H,23-25H2,(H2,43,44,49)/t30?,32-,33-,34?,35?,36?,40?,42?/m0/s1
InChIKeyDDUTYCNHKSHVMJ-NXKUOUGGSA-N
MW791.77 g/mol
LogP3.97
Rot. Bonds12

About [2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate

[2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate (PubChem CID 59035724) has the molecular formula C42H37N3O13 and a molecular weight of 791.77 g/mol. Its IUPAC name is [2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate.

Molecular Properties

Compound Name[2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
PubChem CID59035724
Molecular FormulaC42H37N3O13
Molecular Weight791.77 g/mol
Exact Mass791.23
IUPAC Name[2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
SMILESNc1ccn([C@@H]2CO[C@H](COC3(c4ccccc4)OC4OC(COC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C4O3)O2)c(=O)n1
InChIInChI=1S/C42H37N3O13/c43-31-21-22-45(41(49)44-31)32-24-50-33(54-32)25-52-42(29-19-11-4-12-20-29)57-36-35(56-39(48)28-17-9-3-10-18-28)34(55-38(47)27-15-7-2-8-16-27)30(53-40(36)58-42)23-51-37(46)26-13-5-1-6-14-26/h1-22,30,32-36,40H,23-25H2,(H2,43,44,49)/t30?,32-,33-,34?,35?,36?,40?,42?/m0/s1
InChIKeyDDUTYCNHKSHVMJ-NXKUOUGGSA-N
XLogP3.97
TPSA195.19 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate with MolForge

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Related Compounds

[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-prop-2-ynoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 11204436
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 101226598
[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10724796
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-methyl-3,3-diphenylpropanoate
CID 59035767
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[2-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 102443542
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
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
The IUPAC name of [2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate (CID 59035724) is [2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate.
What is the SMILES notation for [2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
The canonical SMILES for [2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate is Nc1ccn([C@@H]2CO[C@H](COC3(c4ccccc4)OC4OC(COC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C4O3)O2)c(=O)n1.
What is the InChIKey of [2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
The InChIKey is DDUTYCNHKSHVMJ-NXKUOUGGSA-N. The full InChI is InChI=1S/C42H37N3O13/c43-31-21-22-45(41(49)44-31)32-24-50-33(54-32)25-52-42(29-19-11-4-12-20-29)57-36-35(56-39(48)28-17-9-3-10-18-28)34(55-38(47)27-15-7-2-8-16-27)30(53-40(36)58-42)23-51-37(46)26-13-5-1-6-14-26/h1-22,30,32-36,40H,23-25H2,(H2,43,44,49)/t30?,32-,33-,34?,35?,36?,40?,42?/m0/s1.
What are the key properties of [2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
[2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate has a molecular weight of 791.77 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate is sourced from PubChem (CID 59035724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).