(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol

C22H26N10O10P2S — CID 158604712

About (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol

(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol (PubChem CID 158604712) has the molecular formula C22H26N10O10P2S and a molecular weight of 684.53 g/mol. Its IUPAC name is (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol.

Molecular Properties

• Compound Name: (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol
• PubChem CID: 158604712
• Molecular Formula: C22H26N10O10P2S
• Molecular Weight: 684.53 g/mol
• Exact Mass: 684.10
• IUPAC Name: (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol
• SMILES: Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@@]24C[C@H]14)[C@@H]3O
• InChI: InChI=1S/C22H26N10O10P2S/c23-17-10-19(27-4-25-17)31(6-29-10)12-8-1-22(8)3-39-43(35,36)41-15-13(33)9(2-38-44(37,45)42-16(22)14(12)34)40-21(15)32-7-30-11-18(24)26-5-28-20(11)32/h4-9,12-16,21,33-34H,1-3H2,(H,35,36)(H,37,45)(H2,23,25,27)(H2,24,26,28)/t8-,9-,12-,13-,14+,15-,16+,21-,22-,44?/m1/s1
• InChIKey: ZVZPODKBFJOKNO-FFJAYXELSA-N
• XLogP: -0.85
• TPSA: 283.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.53
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol?

The IUPAC name of (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol (CID 158604712) is (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol.

What is the SMILES notation for (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol?

The canonical SMILES for (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol is Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@@]24C[C@H]14)[C@@H]3O.

What is the InChIKey of (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol?

The InChIKey is ZVZPODKBFJOKNO-FFJAYXELSA-N. The full InChI is InChI=1S/C22H26N10O10P2S/c23-17-10-19(27-4-25-17)31(6-29-10)12-8-1-22(8)3-39-43(35,36)41-15-13(33)9(2-38-44(37,45)42-16(22)14(12)34)40-21(15)32-7-30-11-18(24)26-5-28-20(11)32/h4-9,12-16,21,33-34H,1-3H2,(H,35,36)(H,37,45)(H2,23,25,27)(H2,24,26,28)/t8-,9-,12-,13-,14+,15-,16+,21-,22-,44?/m1/s1.

What are the key properties of (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol?

(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol has a molecular weight of 684.53 g/mol, XLogP of -0.85, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol is sourced from PubChem (CID 158604712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).