3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C30H43N8O20P3 — CID 161104573

About 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 161104573) has the molecular formula C30H43N8O20P3 and a molecular weight of 928.63 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 161104573
• Molecular Formula: C30H43N8O20P3
• Molecular Weight: 928.63 g/mol
• Exact Mass: 928.18
• IUPAC Name: 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1Cc2c(N3CCNCC3)ccnc2NC1=O.C[C@]1(O)C(n2cc3ccc(=O)[nH]c3nc2=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
• InChI: InChI=1S/C17H25N5O5.C13H18N3O15P3/c1-17(26)13(24)12(9-23)27-15(17)22-8-10-11(21-6-4-18-5-7-21)2-3-19-14(10)20-16(22)25;1-13(20)9(18)7(5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-11(13)16-4-6-2-3-8(17)14-10(6)15-12(16)19/h2-3,12-13,15,18,23-24,26H,4-9H2,1H3,(H,19,20,25);2-4,7,9,11,18,20H,5H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H,14,15,17,19)/t12-,13-,15-,17-;7-,9-,11?,13-/m11/s1
• InChIKey: UIWLGPVJRAUGMM-LWOZQLHHSA-N
• XLogP: -2.89
• TPSA: 407.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.63
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 161104573) is 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1Cc2c(N3CCNCC3)ccnc2NC1=O.C[C@]1(O)C(n2cc3ccc(=O)[nH]c3nc2=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.

What is the InChIKey of 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is UIWLGPVJRAUGMM-LWOZQLHHSA-N. The full InChI is InChI=1S/C17H25N5O5.C13H18N3O15P3/c1-17(26)13(24)12(9-23)27-15(17)22-8-10-11(21-6-4-18-5-7-21)2-3-19-14(10)20-16(22)25;1-13(20)9(18)7(5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-11(13)16-4-6-2-3-8(17)14-10(6)15-12(16)19/h2-3,12-13,15,18,23-24,26H,4-9H2,1H3,(H,19,20,25);2-4,7,9,11,18,20H,5H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H,14,15,17,19)/t12-,13-,15-,17-;7-,9-,11?,13-/m11/s1.

What are the key properties of 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 928.63 g/mol, XLogP of -2.89, 11 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-piperazin-1-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;[[(2R,3R,4R)-5-(2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 161104573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).