diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C28H45N13O13P2S2+2 — CID 11506165

About diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 11506165) has the molecular formula C28H45N13O13P2S2+2 and a molecular weight of 897.83 g/mol. Its IUPAC name is diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 11506165
• Molecular Formula: C28H45N13O13P2S2+2
• Molecular Weight: 897.83 g/mol
• Exact Mass: 897.22
• IUPAC Name: diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1ccn([C@H]2C[C@H](OP(O)(=S)Nc3ncnc4c3ncn4[C@H]3C[C@H](O)[C@@H](COP(O)(=S)O[C@H]4C[C@H](n5ccc(N)nc5=O)O[C@@H]4CO)O3)[C@@H](CO)O2)c(=O)n1.[NH4+].[NH4+]
• InChI: InChI=1S/C28H37N11O13P2S2.2H3N/c29-19-1-3-37(27(43)34-19)22-6-14(16(8-40)48-22)51-53(45,55)36-25-24-26(32-11-31-25)39(12-33-24)21-5-13(42)18(50-21)10-47-54(46,56)52-15-7-23(49-17(15)9-41)38-4-2-20(30)35-28(38)44;;/h1-4,11-18,21-23,40-42H,5-10H2,(H,46,56)(H2,29,34,43)(H2,30,35,44)(H2,31,32,36,45,55);2*1H3/p+2/t13-,14-,15-,16+,17+,18+,21+,22+,23+,53?,54?;;/m0../s1
• InChIKey: QGKKWGICHJFPOZ-AHYNAGABSA-P
• XLogP: -0.90
• TPSA: 406.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.83
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 11506165) is diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@H]2C[C@H](OP(O)(=S)Nc3ncnc4c3ncn4[C@H]3C[C@H](O)[C@@H](COP(O)(=S)O[C@H]4C[C@H](n5ccc(N)nc5=O)O[C@@H]4CO)O3)[C@@H](CO)O2)c(=O)n1.[NH4+].[NH4+].

What is the InChIKey of diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The InChIKey is QGKKWGICHJFPOZ-AHYNAGABSA-P. The full InChI is InChI=1S/C28H37N11O13P2S2.2H3N/c29-19-1-3-37(27(43)34-19)22-6-14(16(8-40)48-22)51-53(45,55)36-25-24-26(32-11-31-25)39(12-33-24)21-5-13(42)18(50-21)10-47-54(46,56)52-15-7-23(49-17(15)9-41)38-4-2-20(30)35-28(38)44;;/h1-4,11-18,21-23,40-42H,5-10H2,(H,46,56)(H2,29,34,43)(H2,30,35,44)(H2,31,32,36,45,55);2*1H3/p+2/t13-,14-,15-,16+,17+,18+,21+,22+,23+,53?,54?;;/m0../s1.

What are the key properties of diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 897.83 g/mol, XLogP of -0.90, 14 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 11506165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).