[[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H21N4O13P3S2 — CID 146704572

About [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 146704572) has the molecular formula C13H21N4O13P3S2 and a molecular weight of 598.38 g/mol. Its IUPAC name is [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 146704572
• Molecular Formula: C13H21N4O13P3S2
• Molecular Weight: 598.38 g/mol
• Exact Mass: 597.98
• IUPAC Name: [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CSSCO[C@H]1C(n2ccc3c(=O)[nH]c(N)nc32)CO[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C13H21N4O13P3S2/c1-34-35-6-27-10-8(17-3-2-7-11(17)15-13(14)16-12(7)18)4-26-9(10)5-28-32(22,23)30-33(24,25)29-31(19,20)21/h2-3,8-10H,4-6H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,14,15,16,18)/t8?,9-,10+/m1/s1
• InChIKey: QXDIKECBCWQPDR-XVBQNVSMSA-N
• XLogP: 0.94
• TPSA: 254.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.38
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 146704572) is [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CSSCO[C@H]1C(n2ccc3c(=O)[nH]c(N)nc32)CO[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is QXDIKECBCWQPDR-XVBQNVSMSA-N. The full InChI is InChI=1S/C13H21N4O13P3S2/c1-34-35-6-27-10-8(17-3-2-7-11(17)15-13(14)16-12(7)18)4-26-9(10)5-28-32(22,23)30-33(24,25)29-31(19,20)21/h2-3,8-10H,4-6H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,14,15,16,18)/t8?,9-,10+/m1/s1.

What are the key properties of [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 598.38 g/mol, XLogP of 0.94, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 146704572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).