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

C22H25N10O10P2+ — CID 174140239

IUPAC(1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol
SMILESNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@@H]2O[P+](=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@]24C[C@H]14)[C@@H]3O
InChIInChI=1S/C22H24N10O10P2/c23-17-10-19(27-4-25-17)31(6-29-10)12-8-1-22(8)3-39-44(36,37)42-15-13(33)9(2-38-43(35)41-16(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,(H4-,23,24,25,26,27,28,36,37)/p+1/t8-,9-,12-,13-,14+,15-,16+,21-,22+/m1/s1
InChIKeyOMHVUMOLEQACOX-UMNVLWHPSA-O
MW651.45 g/mol
LogP-0.41
Rot. Bonds2

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

(1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol (PubChem CID 174140239) has the molecular formula C22H25N10O10P2+ and a molecular weight of 651.45 g/mol. Its IUPAC name is (1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol.

Molecular Properties

Compound Name(1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol
PubChem CID174140239
Molecular FormulaC22H25N10O10P2+
Molecular Weight651.45 g/mol
Exact Mass651.12
IUPAC Name(1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol
SMILESNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@@H]2O[P+](=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@]24C[C@H]14)[C@@H]3O
InChIInChI=1S/C22H24N10O10P2/c23-17-10-19(27-4-25-17)31(6-29-10)12-8-1-22(8)3-39-44(36,37)42-15-13(33)9(2-38-43(35)41-16(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,(H4-,23,24,25,26,27,28,36,37)/p+1/t8-,9-,12-,13-,14+,15-,16+,21-,22+/m1/s1
InChIKeyOMHVUMOLEQACOX-UMNVLWHPSA-O
XLogP-0.41
TPSA280.22 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.45
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one
CID 174140121
9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one
CID 162084037
9-[17-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-4-oxo-13-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]-1H-purin-6-one
CID 155332196
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 126567574
2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one
CID 174140560
2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one
CID 174140107
calcium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;hydride;phosphane
CID 173089235
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162671250
9-[(1R,9R,10S,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137167660
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 146666286

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol?
The IUPAC name of (1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol (CID 174140239) is (1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol.
What is the SMILES notation for (1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol?
The canonical SMILES for (1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol is Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@@H]2O[P+](=O)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,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol?
The InChIKey is OMHVUMOLEQACOX-UMNVLWHPSA-O. The full InChI is InChI=1S/C22H24N10O10P2/c23-17-10-19(27-4-25-17)31(6-29-10)12-8-1-22(8)3-39-44(36,37)42-15-13(33)9(2-38-43(35)41-16(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,(H4-,23,24,25,26,27,28,36,37)/p+1/t8-,9-,12-,13-,14+,15-,16+,21-,22+/m1/s1.
What are the key properties of (1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol?
(1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol has a molecular weight of 651.45 g/mol, XLogP of -0.41, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S,9R,10S,11R,16R,18R,19R)-9,18-bis(6-aminopurin-9-yl)-3-hydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecane-10,19-diol is sourced from PubChem (CID 174140239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).