(2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione

C22H31N4O14P — CID 10974076

IUPAC(2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione
SMILESCO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@H]([C@H](OC)[C@@H]3O)n3cc(C)c(nc3=O)[C@@H]3N(C(=O)NC(=O)[C@]3(C)O)[C@@H]1O[C@@H]2CO
InChIInChI=1S/C22H31N4O14P/c1-8-5-25-17-14(35-3)12(28)10(39-17)7-37-41(33,34)40-13-9(6-27)38-18(15(13)36-4)26-16(11(8)23-20(25)30)22(2,32)19(29)24-21(26)31/h5,9-10,12-18,27-28,32H,6-7H2,1-4H3,(H,33,34)(H,24,29,31)/t9-,10-,12-,13-,14-,15-,16+,17-,18-,22-/m1/s1
InChIKeyWFNBVQJVVCOAFD-IAVBBZGASA-N
MW606.48 g/mol
LogP-2.58
Rot. Bonds3

About (2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione

(2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione (PubChem CID 10974076) has the molecular formula C22H31N4O14P and a molecular weight of 606.48 g/mol. Its IUPAC name is (2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione.

Molecular Properties

Compound Name(2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione
PubChem CID10974076
Molecular FormulaC22H31N4O14P
Molecular Weight606.48 g/mol
Exact Mass606.16
IUPAC Name(2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione
SMILESCO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@H]([C@H](OC)[C@@H]3O)n3cc(C)c(nc3=O)[C@@H]3N(C(=O)NC(=O)[C@]3(C)O)[C@@H]1O[C@@H]2CO
InChIInChI=1S/C22H31N4O14P/c1-8-5-25-17-14(35-3)12(28)10(39-17)7-37-41(33,34)40-13-9(6-27)38-18(15(13)36-4)26-16(11(8)23-20(25)30)22(2,32)19(29)24-21(26)31/h5,9-10,12-18,27-28,32H,6-7H2,1-4H3,(H,33,34)(H,24,29,31)/t9-,10-,12-,13-,14-,15-,16+,17-,18-,22-/m1/s1
InChIKeyWFNBVQJVVCOAFD-IAVBBZGASA-N
XLogP-2.58
TPSA237.67 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.48
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione with MolForge

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Related Compounds

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[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 71537147
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
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4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidine-5-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione?
The IUPAC name of (2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione (CID 10974076) is (2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione.
What is the SMILES notation for (2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione?
The canonical SMILES for (2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione is CO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@H]([C@H](OC)[C@@H]3O)n3cc(C)c(nc3=O)[C@@H]3N(C(=O)NC(=O)[C@]3(C)O)[C@@H]1O[C@@H]2CO.
What is the InChIKey of (2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione?
The InChIKey is WFNBVQJVVCOAFD-IAVBBZGASA-N. The full InChI is InChI=1S/C22H31N4O14P/c1-8-5-25-17-14(35-3)12(28)10(39-17)7-37-41(33,34)40-13-9(6-27)38-18(15(13)36-4)26-16(11(8)23-20(25)30)22(2,32)19(29)24-21(26)31/h5,9-10,12-18,27-28,32H,6-7H2,1-4H3,(H,33,34)(H,24,29,31)/t9-,10-,12-,13-,14-,15-,16+,17-,18-,22-/m1/s1.
What are the key properties of (2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione?
(2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione has a molecular weight of 606.48 g/mol, XLogP of -2.58, 3 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione is sourced from PubChem (CID 10974076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).