(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+)

C20H24MoN10O15P2S2 — CID 139031620

About (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+)

(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+) (PubChem CID 139031620) has the molecular formula C20H24MoN10O15P2S2 and a molecular weight of 866.49 g/mol. Its IUPAC name is (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+).

Molecular Properties

• Compound Name: (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+)
• PubChem CID: 139031620
• Molecular Formula: C20H24MoN10O15P2S2
• Molecular Weight: 866.49 g/mol
• Exact Mass: 867.94
• IUPAC Name: (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+)
• SMILES: Nc1nc2c(c(=O)[nH]1)N[C@H]1C([S-])=C([S-])[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O[C@H]1N2.O=[Mo+2]=O
• InChI: InChI=1S/C20H26N10O13P2S2.Mo.2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;;/q;+2;;/p-2/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1
• InChIKey: RQPREYSMTBNTJA-JNXJJIQFSA-L
• XLogP: -3.07
• TPSA: 380.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.49
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+)?

The IUPAC name of (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+) (CID 139031620) is (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+).

What is the SMILES notation for (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+)?

The canonical SMILES for (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+) is Nc1nc2c(c(=O)[nH]1)N[C@H]1C([S-])=C([S-])[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O[C@H]1N2.O=[Mo+2]=O.

What is the InChIKey of (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+)?

The InChIKey is RQPREYSMTBNTJA-JNXJJIQFSA-L. The full InChI is InChI=1S/C20H26N10O13P2S2.Mo.2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;;/q;+2;;/p-2/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1.

What are the key properties of (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+)?

(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+) has a molecular weight of 866.49 g/mol, XLogP of -3.07, 9 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+) is sourced from PubChem (CID 139031620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).