(6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

C20H26N12O10P2 — CID 148980917

About (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

(6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol (PubChem CID 148980917) has the molecular formula C20H26N12O10P2 and a molecular weight of 656.45 g/mol. Its IUPAC name is (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol.

Molecular Properties

• Compound Name: (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
• PubChem CID: 148980917
• Molecular Formula: C20H26N12O10P2
• Molecular Weight: 656.45 g/mol
• Exact Mass: 656.14
• IUPAC Name: (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)NC3C(O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)NC2C1O
• InChI: InChI=1S/C20H26N12O10P2/c21-15-11-17(25-3-23-15)31(5-27-11)19-13(33)9-7(41-19)1-39-43(35,36)30-10-8(2-40-44(37,38)29-9)42-20(14(10)34)32-6-28-12-16(22)24-4-26-18(12)32/h3-10,13-14,19-20,33-34H,1-2H2,(H2,21,23,25)(H2,22,24,26)(H2,29,37,38)(H2,30,35,36)/t7-,8-,9?,10?,13?,14?,19-,20-/m1/s1
• InChIKey: PVSHMSPQDKFSJI-GABZWPRCSA-N
• XLogP: -2.49
• TPSA: 315.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.45
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The IUPAC name of (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol (CID 148980917) is (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol.

What is the SMILES notation for (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The canonical SMILES for (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)NC3C(O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)NC2C1O.

What is the InChIKey of (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The InChIKey is PVSHMSPQDKFSJI-GABZWPRCSA-N. The full InChI is InChI=1S/C20H26N12O10P2/c21-15-11-17(25-3-23-15)31(5-27-11)19-13(33)9-7(41-19)1-39-43(35,36)30-10-8(2-40-44(37,38)29-9)42-20(14(10)34)32-6-28-12-16(22)24-4-26-18(12)32/h3-10,13-14,19-20,33-34H,1-2H2,(H2,21,23,25)(H2,22,24,26)(H2,29,37,38)(H2,30,35,36)/t7-,8-,9?,10?,13?,14?,19-,20-/m1/s1.

What are the key properties of (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

(6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol has a molecular weight of 656.45 g/mol, XLogP of -2.49, 2 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol is sourced from PubChem (CID 148980917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).