[(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C24H35N10O11P — CID 161389320

About [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

[(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 161389320) has the molecular formula C24H35N10O11P and a molecular weight of 670.58 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
• PubChem CID: 161389320
• Molecular Formula: C24H35N10O11P
• Molecular Weight: 670.58 g/mol
• Exact Mass: 670.22
• IUPAC Name: [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
• SMILES: C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc2c(N)nc(N)nc21.C[C@@]1(O)C(O)[C@@H](OOP(O)CO)O[C@H]1n1ccc2c(N)nc(N)nc21
• InChI: InChI=1S/C12H18N5O7P.C12H17N5O4/c1-12(20)6(19)9(23-24-25(21)4-18)22-10(12)17-3-2-5-7(13)15-11(14)16-8(5)17;1-12(20)7(19)6(4-18)21-10(12)17-3-2-5-8(13)15-11(14)16-9(5)17/h2-3,6,9-10,18-21H,4H2,1H3,(H4,13,14,15,16);2-3,6-7,10,18-20H,4H2,1H3,(H4,13,14,15,16)/t6?,9-,10-,12-,25?;6-,7?,10-,12-/m11/s1
• InChIKey: VSTRLELFYCAERV-CVGOPTLZSA-N
• XLogP: -2.64
• TPSA: 344.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.58
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The IUPAC name of [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 161389320) is [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

What is the SMILES notation for [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The canonical SMILES for [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc2c(N)nc(N)nc21.C[C@@]1(O)C(O)[C@@H](OOP(O)CO)O[C@H]1n1ccc2c(N)nc(N)nc21.

What is the InChIKey of [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The InChIKey is VSTRLELFYCAERV-CVGOPTLZSA-N. The full InChI is InChI=1S/C12H18N5O7P.C12H17N5O4/c1-12(20)6(19)9(23-24-25(21)4-18)22-10(12)17-3-2-5-7(13)15-11(14)16-8(5)17;1-12(20)7(19)6(4-18)21-10(12)17-3-2-5-8(13)15-11(14)16-9(5)17/h2-3,6,9-10,18-21H,4H2,1H3,(H4,13,14,15,16);2-3,6-7,10,18-20H,4H2,1H3,(H4,13,14,15,16)/t6?,9-,10-,12-,25?;6-,7?,10-,12-/m11/s1.

What are the key properties of [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

[(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 670.58 g/mol, XLogP of -2.64, 7 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 161389320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).