(1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol

C22H28N10O12P2 — CID 152729374

IUPAC(1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)CO[C@H]3[C@H](O)[C@@H](COP(=O)(O)CO[C@H]1[C@@H]2O)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C22H28N10O12P2/c23-17-11-19(27-3-25-17)31(5-29-11)21-15-13(33)9(43-21)1-41-45(35,36)7-39-16-14(34)10(2-42-46(37,38)8-40-15)44-22(16)32-6-30-12-18(24)26-4-28-20(12)32/h3-6,9-10,13-16,21-22,33-34H,1-2,7-8H2,(H,35,36)(H,37,38)(H2,23,25,27)(H2,24,26,28)/t9-,10-,13-,14-,15+,16+,21-,22-/m1/s1
InChIKeyZXHBQWYDUURCAM-CHFZOGESSA-N
MW686.47 g/mol
LogP-1.55
Rot. Bonds2

About (1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol

(1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol (PubChem CID 152729374) has the molecular formula C22H28N10O12P2 and a molecular weight of 686.47 g/mol. Its IUPAC name is (1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol.

Molecular Properties

Compound Name(1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol
PubChem CID152729374
Molecular FormulaC22H28N10O12P2
Molecular Weight686.47 g/mol
Exact Mass686.14
IUPAC Name(1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)CO[C@H]3[C@H](O)[C@@H](COP(=O)(O)CO[C@H]1[C@@H]2O)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C22H28N10O12P2/c23-17-11-19(27-3-25-17)31(5-29-11)21-15-13(33)9(43-21)1-41-45(35,36)7-39-16-14(34)10(2-42-46(37,38)8-40-15)44-22(16)32-6-30-12-18(24)26-4-28-20(12)32/h3-6,9-10,13-16,21-22,33-34H,1-2,7-8H2,(H,35,36)(H,37,38)(H2,23,25,27)(H2,24,26,28)/t9-,10-,13-,14-,15+,16+,21-,22-/m1/s1
InChIKeyZXHBQWYDUURCAM-CHFZOGESSA-N
XLogP-1.55
TPSA309.68 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.47
LogP ≤ 5-1.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol with MolForge

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Related Compounds

(1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol
CID 162057668
(1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol
CID 157145181
(6R,9S,17R,19R)-9,19-bis(6-aminopurin-9-yl)-3,14-dihydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,11.08,10]icosane-8,20-diol
CID 146890253
2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one
CID 146193447
(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
(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
disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dioxo-3,12-disulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 164708338
(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
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
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol
CID 157196811
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

Frequently Asked Questions

What is the IUPAC name of (1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol?
The IUPAC name of (1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol (CID 152729374) is (1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol.
What is the SMILES notation for (1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol?
The canonical SMILES for (1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)CO[C@H]3[C@H](O)[C@@H](COP(=O)(O)CO[C@H]1[C@@H]2O)O[C@H]3n1cnc2c(N)ncnc21.
What is the InChIKey of (1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol?
The InChIKey is ZXHBQWYDUURCAM-CHFZOGESSA-N. The full InChI is InChI=1S/C22H28N10O12P2/c23-17-11-19(27-3-25-17)31(5-29-11)21-15-13(33)9(43-21)1-41-45(35,36)7-39-16-14(34)10(2-42-46(37,38)8-40-15)44-22(16)32-6-30-12-18(24)26-4-28-20(12)32/h3-6,9-10,13-16,21-22,33-34H,1-2,7-8H2,(H,35,36)(H,37,38)(H2,23,25,27)(H2,24,26,28)/t9-,10-,13-,14-,15+,16+,21-,22-/m1/s1.
What are the key properties of (1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol?
(1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol has a molecular weight of 686.47 g/mol, XLogP of -1.55, 2 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol is sourced from PubChem (CID 152729374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).