[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H22N5O14P3 — CID 140510452

IUPAC[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCNc1cc2c(=O)[nH]ncc3nn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]4(C)O)cc1c32
InChIInChI=1S/C16H22N5O14P3/c1-16(24)13(22)11(6-32-37(28,29)35-38(30,31)34-36(25,26)27)33-15(16)21-5-8-9(17-2)3-7-12(8)10(20-21)4-18-19-14(7)23/h3-5,11,13,15,17,22,24H,6H2,1-2H3,(H,19,23)(H,28,29)(H,30,31)(H2,25,26,27)/t11-,13-,15-,16-/m1/s1
InChIKeyZFSBFZOUTCEWRP-UIBBOPPKSA-N
MW601.29 g/mol
LogP-0.33
Rot. Bonds9

About [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 140510452) has the molecular formula C16H22N5O14P3 and a molecular weight of 601.29 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID140510452
Molecular FormulaC16H22N5O14P3
Molecular Weight601.29 g/mol
Exact Mass601.04
IUPAC Name[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCNc1cc2c(=O)[nH]ncc3nn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]4(C)O)cc1c32
InChIInChI=1S/C16H22N5O14P3/c1-16(24)13(22)11(6-32-37(28,29)35-38(30,31)34-36(25,26)27)33-15(16)21-5-8-9(17-2)3-7-12(8)10(20-21)4-18-19-14(7)23/h3-5,11,13,15,17,22,24H,6H2,1-2H3,(H,19,23)(H,28,29)(H,30,31)(H2,25,26,27)/t11-,13-,15-,16-/m1/s1
InChIKeyZFSBFZOUTCEWRP-UIBBOPPKSA-N
XLogP-0.33
TPSA285.11 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 140510428
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[12-(methylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135451483
[4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 68850844
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 141260308
6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
CID 140510446
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 139293637
[[(2R,3R,4R,5R)-5-(4-amino-5-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91063794
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135435775
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
[[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135451486
[[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 75166418
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 140510452) is [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-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-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CNc1cc2c(=O)[nH]ncc3nn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]4(C)O)cc1c32.
What is the InChIKey of [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is ZFSBFZOUTCEWRP-UIBBOPPKSA-N. The full InChI is InChI=1S/C16H22N5O14P3/c1-16(24)13(22)11(6-32-37(28,29)35-38(30,31)34-36(25,26)27)33-15(16)21-5-8-9(17-2)3-7-12(8)10(20-21)4-18-19-14(7)23/h3-5,11,13,15,17,22,24H,6H2,1-2H3,(H,19,23)(H,28,29)(H,30,31)(H2,25,26,27)/t11-,13-,15-,16-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 601.29 g/mol, XLogP of -0.33, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 140510452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).