[3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate

C21H19N4O7P — CID 174253150

IUPAC[3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1OC(n2cc3c4c(ncnc42)Nc2cc4ccccc4cc2-3)C(O)C1O
InChIInChI=1S/C21H19N4O7P/c26-17-15(8-31-33(28,29)30)32-21(18(17)27)25-7-13-12-5-10-3-1-2-4-11(10)6-14(12)24-19-16(13)20(25)23-9-22-19/h1-7,9,15,17-18,21,26-27H,8H2,(H,22,23,24)(H2,28,29,30)
InChIKeyXEXOCEUVNCGWBA-UHFFFAOYSA-N
MW470.38 g/mol
LogP2.04
Rot. Bonds4

About [3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate

[3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 174253150) has the molecular formula C21H19N4O7P and a molecular weight of 470.38 g/mol. Its IUPAC name is [3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID174253150
Molecular FormulaC21H19N4O7P
Molecular Weight470.38 g/mol
Exact Mass470.10
IUPAC Name[3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1OC(n2cc3c4c(ncnc42)Nc2cc4ccccc4cc2-3)C(O)C1O
InChIInChI=1S/C21H19N4O7P/c26-17-15(8-31-33(28,29)30)32-21(18(17)27)25-7-13-12-5-10-3-1-2-4-11(10)6-14(12)24-19-16(13)20(25)23-9-22-19/h1-7,9,15,17-18,21,26-27H,8H2,(H,22,23,24)(H2,28,29,30)
InChIKeyXEXOCEUVNCGWBA-UHFFFAOYSA-N
XLogP2.04
TPSA159.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate 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

[[(2R,5R)-3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174253222
(2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol
CID 177433422
[5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 75292990
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 118205091
[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 164929802
disodium;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 157137778
[(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118261046
hexasodium;[[[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 159845955
[[(2R,4S,5R)-5-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118282949
disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 122653853
[[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 75292986
[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate
CID 163766650

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 174253150) is [3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OCC1OC(n2cc3c4c(ncnc42)Nc2cc4ccccc4cc2-3)C(O)C1O.
What is the InChIKey of [3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is XEXOCEUVNCGWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N4O7P/c26-17-15(8-31-33(28,29)30)32-21(18(17)27)25-7-13-12-5-10-3-1-2-4-11(10)6-14(12)24-19-16(13)20(25)23-9-22-19/h1-7,9,15,17-18,21,26-27H,8H2,(H,22,23,24)(H2,28,29,30).
What are the key properties of [3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 470.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 174253150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).