(2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione

C20H25N4O11P — CID 11191756

IUPAC(2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione
SMILESCc1cn2c(=O)nc1Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3C[C@H]2O[C@@H]3CO)O1
InChIInChI=1S/C20H25N4O11P/c1-9-5-23-17-4-13(14(7-25)33-17)35-36(30,31)32-8-15-12(26)3-16(34-15)24-6-10(18(27)22-20(24)29)2-11(9)21-19(23)28/h5-6,12-17,25-26H,2-4,7-8H2,1H3,(H,30,31)(H,22,27,29)/t12-,13-,14+,15+,16+,17+/m0/s1
InChIKeyDBCLUYIKWWNCDD-ZDGDKENJSA-N
MW528.41 g/mol
LogP-1.56
Rot. Bonds1

About (2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione

(2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione (PubChem CID 11191756) has the molecular formula C20H25N4O11P and a molecular weight of 528.41 g/mol. Its IUPAC name is (2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione.

Molecular Properties

Compound Name(2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione
PubChem CID11191756
Molecular FormulaC20H25N4O11P
Molecular Weight528.41 g/mol
Exact Mass528.13
IUPAC Name(2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione
SMILESCc1cn2c(=O)nc1Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3C[C@H]2O[C@@H]3CO)O1
InChIInChI=1S/C20H25N4O11P/c1-9-5-23-17-4-13(14(7-25)33-17)35-36(30,31)32-8-15-12(26)3-16(34-15)24-6-10(18(27)22-20(24)29)2-11(9)21-19(23)28/h5-6,12-17,25-26H,2-4,7-8H2,1H3,(H,30,31)(H,22,27,29)/t12-,13-,14+,15+,16+,17+/m0/s1
InChIKeyDBCLUYIKWWNCDD-ZDGDKENJSA-N
XLogP-1.56
TPSA204.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.41
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21120354
dihydroxy(oxo)phosphanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67825426
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 71752342
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione?
The IUPAC name of (2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione (CID 11191756) is (2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione.
What is the SMILES notation for (2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione?
The canonical SMILES for (2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione is Cc1cn2c(=O)nc1Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3C[C@H]2O[C@@H]3CO)O1.
What is the InChIKey of (2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione?
The InChIKey is DBCLUYIKWWNCDD-ZDGDKENJSA-N. The full InChI is InChI=1S/C20H25N4O11P/c1-9-5-23-17-4-13(14(7-25)33-17)35-36(30,31)32-8-15-12(26)3-16(34-15)24-6-10(18(27)22-20(24)29)2-11(9)21-19(23)28/h5-6,12-17,25-26H,2-4,7-8H2,1H3,(H,30,31)(H,22,27,29)/t12-,13-,14+,15+,16+,17+/m0/s1.
What are the key properties of (2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione?
(2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione has a molecular weight of 528.41 g/mol, XLogP of -1.56, 1 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,10R,11S,13R)-7,11-dihydroxy-4-(hydroxymethyl)-24-methyl-7-oxo-3,6,8,26-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[18.2.2.12,5.110,13.114,18]heptacosa-18(25),20,23-triene-15,17,22-trione is sourced from PubChem (CID 11191756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).