CID 136802754

C27H34N9O15P2 — CID 136802754

IUPAC—
SMILESCc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1nc([O])[nH]c(=O)c1N2
InChIInChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,33,34,42)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyISSGPIRDEPNITQ-UYBVJOGSSA-N
MW786.56 g/mol
LogP-0.90
Rot. Bonds13

About CID 136802754

CID 136802754 (PubChem CID 136802754) has the molecular formula C27H34N9O15P2 and a molecular weight of 786.56 g/mol.

Molecular Properties

Compound NameCID 136802754
PubChem CID136802754
Molecular FormulaC27H34N9O15P2
Molecular Weight786.56 g/mol
Exact Mass786.16
IUPAC Name—
SMILESCc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1nc([O])[nH]c(=O)c1N2
InChIInChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,33,34,42)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyISSGPIRDEPNITQ-UYBVJOGSSA-N
XLogP-0.90
TPSA363.21 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.56
LogP ≤ 5-0.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze CID 136802754 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

[[(2R,3S,4S)-5-[(4aS,10aR)-7,8-dimethyl-2,4-dioxo-1,4a,5,10a-tetrahydrobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 44629463
Flavinadeninedinucleotidedisodium(FADdisodium)
CID 166176134
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(7,8-dimethyl-2,4-dioxo-6-sulfanylidene-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 3035860
[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 101413213
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 87381113
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate
CID 172651703
CID 172640163
CID 172640163
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154585556
[[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 172651736
[(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 54403854
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 67908290
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 100983429

Frequently Asked Questions

What is the IUPAC name of CID 136802754?
The IUPAC name of CID 136802754 (CID 136802754) is not available.
What is the SMILES notation for CID 136802754?
The canonical SMILES for CID 136802754 is Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1nc([O])[nH]c(=O)c1N2.
What is the InChIKey of CID 136802754?
The InChIKey is ISSGPIRDEPNITQ-UYBVJOGSSA-N. The full InChI is InChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,33,34,42)/t14-,15+,16+,19-,20+,21+,26+/m0/s1.
What are the key properties of CID 136802754?
CID 136802754 has a molecular weight of 786.56 g/mol, XLogP of -0.90, 13 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136802754 is sourced from PubChem (CID 136802754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).