[[(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

C21H21N4O13P3 — CID 174253222

IUPAC[[(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
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)Nc2cc4ccccc4cc2-3)C(O)C1O
InChIInChI=1S/C21H21N4O13P3/c26-17-15(8-35-40(31,32)38-41(33,34)37-39(28,29)30)36-21(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,31,32)(H,33,34)(H,22,23,24)(H2,28,29,30)/t15-,17?,18?,21-/m1/s1
InChIKeyAGYAUJHKIHMKOO-BDROVNNXSA-N
MW630.34 g/mol
LogP2.27
Rot. Bonds8

About [[(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

[[(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 (PubChem CID 174253222) has the molecular formula C21H21N4O13P3 and a molecular weight of 630.34 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID174253222
Molecular FormulaC21H21N4O13P3
Molecular Weight630.34 g/mol
Exact Mass630.03
IUPAC Name[[(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
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)Nc2cc4ccccc4cc2-3)C(O)C1O
InChIInChI=1S/C21H21N4O13P3/c26-17-15(8-35-40(31,32)38-41(33,34)37-39(28,29)30)36-21(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,31,32)(H,33,34)(H,22,23,24)(H2,28,29,30)/t15-,17?,18?,21-/m1/s1
InChIKeyAGYAUJHKIHMKOO-BDROVNNXSA-N
XLogP2.27
TPSA252.25 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.34
LogP ≤ 52.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(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 with MolForge

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Related Compounds

[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
[[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,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
[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118282920
(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
[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(9,11,13,15-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,10(17),11,13-heptaen-15-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25235379
[[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677306
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)Nc2cc4ccccc4cc2-3)C(O)C1O.
What is the InChIKey of [[(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?
The InChIKey is AGYAUJHKIHMKOO-BDROVNNXSA-N. The full InChI is InChI=1S/C21H21N4O13P3/c26-17-15(8-35-40(31,32)38-41(33,34)37-39(28,29)30)36-21(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,31,32)(H,33,34)(H,22,23,24)(H2,28,29,30)/t15-,17?,18?,21-/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 630.34 g/mol, XLogP of 2.27, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 174253222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).