N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide

C32H32N6O12P2S2 — CID 146031033

IUPACN-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn([C@H]2C[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5ccc(NC(=O)c6ccccc6)nc5=O)C[C@@H]4OP(O)(=S)OC[C@H]3O2)c(=O)n1)c1ccccc1
InChIInChI=1S/C32H32N6O12P2S2/c39-29(19-7-3-1-4-8-19)33-25-11-13-37(31(41)35-25)27-15-21-23(47-27)17-45-52(44,54)50-22-16-28(48-24(22)18-46-51(43,53)49-21)38-14-12-26(36-32(38)42)34-30(40)20-9-5-2-6-10-20/h1-14,21-24,27-28H,15-18H2,(H,43,53)(H,44,54)(H,33,35,39,41)(H,34,36,40,42)/t21-,22-,23+,24+,27+,28+,51?,52?/m0/s1
InChIKeyCVRFPCNJIBKAAX-CEIFRBBGSA-N
MW818.72 g/mol
LogP2.83
Rot. Bonds6

About N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 146031033) has the molecular formula C32H32N6O12P2S2 and a molecular weight of 818.72 g/mol. Its IUPAC name is N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID146031033
Molecular FormulaC32H32N6O12P2S2
Molecular Weight818.72 g/mol
Exact Mass818.10
IUPAC NameN-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn([C@H]2C[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5ccc(NC(=O)c6ccccc6)nc5=O)C[C@@H]4OP(O)(=S)OC[C@H]3O2)c(=O)n1)c1ccccc1
InChIInChI=1S/C32H32N6O12P2S2/c39-29(19-7-3-1-4-8-19)33-25-11-13-37(31(41)35-25)27-15-21-23(47-27)17-45-52(44,54)50-22-16-28(48-24(22)18-46-51(43,53)49-21)38-14-12-26(36-32(38)42)34-30(40)20-9-5-2-6-10-20/h1-14,21-24,27-28H,15-18H2,(H,43,53)(H,44,54)(H,33,35,39,41)(H,34,36,40,42)/t21-,22-,23+,24+,27+,28+,51?,52?/m0/s1
InChIKeyCVRFPCNJIBKAAX-CEIFRBBGSA-N
XLogP2.83
TPSA223.82 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.72
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide 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

N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
N-[1-[(4aR,6R,7aS)-7-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71029908
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
N-[1-[(2R,4S)-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 504298
N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 58940273
[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid
CID 166099176
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide (CID 146031033) is N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide is O=C(Nc1ccn([C@H]2C[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5ccc(NC(=O)c6ccccc6)nc5=O)C[C@@H]4OP(O)(=S)OC[C@H]3O2)c(=O)n1)c1ccccc1.
What is the InChIKey of N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is CVRFPCNJIBKAAX-CEIFRBBGSA-N. The full InChI is InChI=1S/C32H32N6O12P2S2/c39-29(19-7-3-1-4-8-19)33-25-11-13-37(31(41)35-25)27-15-21-23(47-27)17-45-52(44,54)50-22-16-28(48-24(22)18-46-51(43,53)49-21)38-14-12-26(36-32(38)42)34-30(40)20-9-5-2-6-10-20/h1-14,21-24,27-28H,15-18H2,(H,43,53)(H,44,54)(H,33,35,39,41)(H,34,36,40,42)/t21-,22-,23+,24+,27+,28+,51?,52?/m0/s1.
What are the key properties of N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 818.72 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 146031033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).