[[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C26H29N6O16P3 — CID 137133089

About [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137133089) has the molecular formula C26H29N6O16P3 and a molecular weight of 774.47 g/mol. Its IUPAC name is [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 137133089
• Molecular Formula: C26H29N6O16P3
• Molecular Weight: 774.47 g/mol
• Exact Mass: 774.09
• IUPAC Name: [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1c(CC(=O)NCC#Cc2cn([C@H]3C[C@@H](O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3nc(N)[nH]c(=O)c23)c(=O)oc2cc(N)ccc12
• InChI: InChI=1S/C26H29N6O16P3/c1-12-15-5-4-14(27)7-18(15)46-25(36)16(12)8-20(34)29-6-2-3-13-10-32(23-22(13)24(35)31-26(28)30-23)21-9-17(33)19(45-21)11-44-50(40,41)48-51(42,43)47-49(37,38)39/h4-5,7,10,17,19,21,33H,6,8-9,11,27H2,1H3,(H,29,34)(H,40,41)(H,42,43)(H2,37,38,39)(H3,28,30,31,35)/t17-,19?,21-/m1/s1
• InChIKey: HAQGVYLUOYDCFF-HPKQAEFZSA-N
• XLogP: 0.01
• TPSA: 351.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.47
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137133089) is [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1c(CC(=O)NCC#Cc2cn([C@H]3C[C@@H](O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3nc(N)[nH]c(=O)c23)c(=O)oc2cc(N)ccc12.

What is the InChIKey of [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is HAQGVYLUOYDCFF-HPKQAEFZSA-N. The full InChI is InChI=1S/C26H29N6O16P3/c1-12-15-5-4-14(27)7-18(15)46-25(36)16(12)8-20(34)29-6-2-3-13-10-32(23-22(13)24(35)31-26(28)30-23)21-9-17(33)19(45-21)11-44-50(40,41)48-51(42,43)47-49(37,38)39/h4-5,7,10,17,19,21,33H,6,8-9,11,27H2,1H3,(H,29,34)(H,40,41)(H,42,43)(H2,37,38,39)(H3,28,30,31,35)/t17-,19?,21-/m1/s1.

What are the key properties of [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 774.47 g/mol, XLogP of 0.01, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137133089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).