[[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C12H21N3O10P2 — CID 161021300

About [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 161021300) has the molecular formula C12H21N3O10P2 and a molecular weight of 429.26 g/mol. Its IUPAC name is [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 161021300
• Molecular Formula: C12H21N3O10P2
• Molecular Weight: 429.26 g/mol
• Exact Mass: 429.07
• IUPAC Name: [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C=C1N=C(NOC)C=CN1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)C1O
• InChI: InChI=1S/C12H21N3O10P2/c1-7-13-9(14-23-2)3-4-15(7)12-11(17)10(16)8(25-12)5-24-27(21,22)6-26(18,19)20/h3-4,8,10-12,16-17H,1,5-6H2,2H3,(H,13,14)(H,21,22)(H2,18,19,20)/t8-,10+,11?,12-/m1/s1
• InChIKey: XJCQRTJVASHLPN-ZLBUMYCKSA-N
• XLogP: -1.38
• TPSA: 190.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.26
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 161021300) is [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C=C1N=C(NOC)C=CN1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)C1O.

What is the InChIKey of [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is XJCQRTJVASHLPN-ZLBUMYCKSA-N. The full InChI is InChI=1S/C12H21N3O10P2/c1-7-13-9(14-23-2)3-4-15(7)12-11(17)10(16)8(25-12)5-24-27(21,22)6-26(18,19)20/h3-4,8,10-12,16-17H,1,5-6H2,2H3,(H,13,14)(H,21,22)(H2,18,19,20)/t8-,10+,11?,12-/m1/s1.

What are the key properties of [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 429.26 g/mol, XLogP of -1.38, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 161021300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).