[(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate

C30H30N4O10 — CID 175676675

IUPAC[(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate
SMILESO=C(NCCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)OC[C@]1(n2ccc(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C30H30N4O10/c35-15-23-22(36)14-30(44-23,34-12-9-24(37)33-28(34)41)16-43-29(42)32-11-4-3-10-31-27(40)17-7-8-20-21(13-17)26(39)19-6-2-1-5-18(19)25(20)38/h1-2,5-9,12-13,22-23,35-36H,3-4,10-11,14-16H2,(H,31,40)(H,32,42)(H,33,37,41)/t22-,23+,30-/m0/s1
InChIKeyGGFWLWNWVHCXMV-BURCIIJTSA-N
MW606.59 g/mol
LogP0.04
Rot. Bonds10

About [(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate

[(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate (PubChem CID 175676675) has the molecular formula C30H30N4O10 and a molecular weight of 606.59 g/mol. Its IUPAC name is [(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate.

Molecular Properties

Compound Name[(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate
PubChem CID175676675
Molecular FormulaC30H30N4O10
Molecular Weight606.59 g/mol
Exact Mass606.20
IUPAC Name[(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate
SMILESO=C(NCCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)OC[C@]1(n2ccc(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C30H30N4O10/c35-15-23-22(36)14-30(44-23,34-12-9-24(37)33-28(34)41)16-43-29(42)32-11-4-3-10-31-27(40)17-7-8-20-21(13-17)26(39)19-6-2-1-5-18(19)25(20)38/h1-2,5-9,12-13,22-23,35-36H,3-4,10-11,14-16H2,(H,31,40)(H,32,42)(H,33,37,41)/t22-,23+,30-/m0/s1
InChIKeyGGFWLWNWVHCXMV-BURCIIJTSA-N
XLogP0.04
TPSA206.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate with MolForge

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Related Compounds

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CID 67926638

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate?
The IUPAC name of [(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate (CID 175676675) is [(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate.
What is the SMILES notation for [(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate?
The canonical SMILES for [(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate is O=C(NCCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)OC[C@]1(n2ccc(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of [(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate?
The InChIKey is GGFWLWNWVHCXMV-BURCIIJTSA-N. The full InChI is InChI=1S/C30H30N4O10/c35-15-23-22(36)14-30(44-23,34-12-9-24(37)33-28(34)41)16-43-29(42)32-11-4-3-10-31-27(40)17-7-8-20-21(13-17)26(39)19-6-2-1-5-18(19)25(20)38/h1-2,5-9,12-13,22-23,35-36H,3-4,10-11,14-16H2,(H,31,40)(H,32,42)(H,33,37,41)/t22-,23+,30-/m0/s1.
What are the key properties of [(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate?
[(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate has a molecular weight of 606.59 g/mol, XLogP of 0.04, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl N-[4-[(9,10-dioxoanthracene-2-carbonyl)amino]butyl]carbamate is sourced from PubChem (CID 175676675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).