[(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite

C21H27N10O16P3 — CID 136507163

About [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite

[(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite (PubChem CID 136507163) has the molecular formula C21H27N10O16P3 and a molecular weight of 768.42 g/mol. Its IUPAC name is [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite
• PubChem CID: 136507163
• Molecular Formula: C21H27N10O16P3
• Molecular Weight: 768.42 g/mol
• Exact Mass: 768.08
• IUPAC Name: [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](CCOP(=O)(O)OC3[C@@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]4OP(O)O)c(=O)[nH]1
• InChI: InChI=1S/C21H27N10O16P3/c22-20-26-14-8(16(33)28-20)24-4-30(14)18-10(32)11-7(44-18)3-42-50(39,40)47-12-6(1-2-41-49(37,38)46-11)43-19(13(12)45-48(35)36)31-5-25-9-15(31)27-21(23)29-17(9)34/h4-7,10-13,18-19,32,35-36H,1-3H2,(H,37,38)(H,39,40)(H3,22,26,28,33)(H3,23,27,29,34)/t6-,7-,10+,11?,12?,13+,18-,19-/m1/s1
• InChIKey: GJIBRAGNRGAOFD-PLHYYCFJSA-N
• XLogP: -2.42
• TPSA: 379.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.42
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite?

The IUPAC name of [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite (CID 136507163) is [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite.

What is the SMILES notation for [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite?

The canonical SMILES for [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](CCOP(=O)(O)OC3[C@@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]4OP(O)O)c(=O)[nH]1.

What is the InChIKey of [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite?

The InChIKey is GJIBRAGNRGAOFD-PLHYYCFJSA-N. The full InChI is InChI=1S/C21H27N10O16P3/c22-20-26-14-8(16(33)28-20)24-4-30(14)18-10(32)11-7(44-18)3-42-50(39,40)47-12-6(1-2-41-49(37,38)46-11)43-19(13(12)45-48(35)36)31-5-25-9-15(31)27-21(23)29-17(9)34/h4-7,10-13,18-19,32,35-36H,1-3H2,(H,37,38)(H,39,40)(H3,22,26,28,33)(H3,23,27,29,34)/t6-,7-,10+,11?,12?,13+,18-,19-/m1/s1.

What are the key properties of [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite?

[(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite has a molecular weight of 768.42 g/mol, XLogP of -2.42, 4 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,8R,9S,16R,18R,19S)-8,18-bis(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-19-yl] dihydrogen phosphite is sourced from PubChem (CID 136507163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).