[[(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

C19H23N4O13P3 — CID 25235379

IUPAC[[(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
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc2c3c(ncnc31)NCc1ccccc1-2
InChIInChI=1S/C19H23N4O13P3/c1-19(25)15(24)13(8-33-38(29,30)36-39(31,32)35-37(26,27)28)34-18(19)23-7-12-11-5-3-2-4-10(11)6-20-16-14(12)17(23)22-9-21-16/h2-5,7,9,13,15,18,24-25H,6,8H2,1H3,(H,29,30)(H,31,32)(H,20,21,22)(H2,26,27,28)/t13-,15-,18-,19-/m1/s1
InChIKeyXINMJJMVDMGEBG-SVYNMNNPSA-N
MW608.33 g/mol
LogP1.38
Rot. Bonds8

About [[(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

[[(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 (PubChem CID 25235379) has the molecular formula C19H23N4O13P3 and a molecular weight of 608.33 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID25235379
Molecular FormulaC19H23N4O13P3
Molecular Weight608.33 g/mol
Exact Mass608.05
IUPAC Name[[(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
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc2c3c(ncnc31)NCc1ccccc1-2
InChIInChI=1S/C19H23N4O13P3/c1-19(25)15(24)13(8-33-38(29,30)36-39(31,32)35-37(26,27)28)34-18(19)23-7-12-11-5-3-2-4-10(11)6-20-16-14(12)17(23)22-9-21-16/h2-5,7,9,13,15,18,24-25H,6,8H2,1H3,(H,29,30)(H,31,32)(H,20,21,22)(H2,26,27,28)/t13-,15-,18-,19-/m1/s1
InChIKeyXINMJJMVDMGEBG-SVYNMNNPSA-N
XLogP1.38
TPSA252.25 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.33
LogP ≤ 51.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc2c3c(ncnc31)NCc1ccccc1-2.
What is the InChIKey of [[(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?
The InChIKey is XINMJJMVDMGEBG-SVYNMNNPSA-N. The full InChI is InChI=1S/C19H23N4O13P3/c1-19(25)15(24)13(8-33-38(29,30)36-39(31,32)35-37(26,27)28)34-18(19)23-7-12-11-5-3-2-4-10(11)6-20-16-14(12)17(23)22-9-21-16/h2-5,7,9,13,15,18,24-25H,6,8H2,1H3,(H,29,30)(H,31,32)(H,20,21,22)(H2,26,27,28)/t13-,15-,18-,19-/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 608.33 g/mol, XLogP of 1.38, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 25235379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).