[[(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

C16H22N5O14P3 — CID 135451483

About [[(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

[[(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 (PubChem CID 135451483) 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-[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.

Molecular Properties

• Compound Name: [[(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
• PubChem CID: 135451483
• Molecular Formula: C16H22N5O14P3
• Molecular Weight: 601.29 g/mol
• Exact Mass: 601.04
• IUPAC Name: [[(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
• SMILES: CNc1cc(=O)nc2c3c(n([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]4(C)O)cc13)N=CN2
• InChI: InChI=1S/C16H22N5O14P3/c1-16(24)12(23)9(5-32-37(28,29)35-38(30,31)34-36(25,26)27)33-15(16)21-4-7-8(17-2)3-10(22)20-13-11(7)14(21)19-6-18-13/h3-4,6,9,12,15,17,23-24H,5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)(H,18,19,20,22)/t9-,12-,15-,16-/m1/s1
• InChIKey: OUUDUCWXKJAGID-KHTZZEJVSA-N
• XLogP: -0.12
• TPSA: 280.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.29
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(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?

The IUPAC name of [[(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) is [[(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.

What is the SMILES notation for [[(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?

The canonical SMILES for [[(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 is CNc1cc(=O)nc2c3c(n([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]4(C)O)cc13)N=CN2.

What is the InChIKey of [[(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?

The InChIKey is OUUDUCWXKJAGID-KHTZZEJVSA-N. The full InChI is InChI=1S/C16H22N5O14P3/c1-16(24)12(23)9(5-32-37(28,29)35-38(30,31)34-36(25,26)27)33-15(16)21-4-7-8(17-2)3-10(22)20-13-11(7)14(21)19-6-18-13/h3-4,6,9,12,15,17,23-24H,5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)(H,18,19,20,22)/t9-,12-,15-,16-/m1/s1.

What are the key properties of [[(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?

[[(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 has a molecular weight of 601.29 g/mol, XLogP of -0.12, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(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 is sourced from PubChem (CID 135451483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).