8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one

C21H33N6O9P — CID 123787554

IUPAC8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one
SMILESCC1NP(=O)(O)OCC2OC(n3cnc4c(nc(N)nc43)OCCCCCCCOC1=O)C(C)(O)C2O
InChIInChI=1S/C21H33N6O9P/c1-12-18(29)34-9-7-5-3-4-6-8-33-17-14-16(24-20(22)25-17)27(11-23-14)19-21(2,30)15(28)13(36-19)10-35-37(31,32)26-12/h11-13,15,19,28,30H,3-10H2,1-2H3,(H2,22,24,25)(H2,26,31,32)
InChIKeyROVKHPFUPAEIRX-UHFFFAOYSA-N
MW544.50 g/mol
LogP0.40
Rot. Bonds

About 8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one

8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one (PubChem CID 123787554) has the molecular formula C21H33N6O9P and a molecular weight of 544.50 g/mol. Its IUPAC name is 8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one.

Molecular Properties

Compound Name8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one
PubChem CID123787554
Molecular FormulaC21H33N6O9P
Molecular Weight544.50 g/mol
Exact Mass544.20
IUPAC Name8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one
SMILESCC1NP(=O)(O)OCC2OC(n3cnc4c(nc(N)nc43)OCCCCCCCOC1=O)C(C)(O)C2O
InChIInChI=1S/C21H33N6O9P/c1-12-18(29)34-9-7-5-3-4-6-8-33-17-14-16(24-20(22)25-17)27(11-23-14)19-21(2,30)15(28)13(36-19)10-35-37(31,32)26-12/h11-13,15,19,28,30H,3-10H2,1-2H3,(H2,22,24,25)(H2,26,31,32)
InChIKeyROVKHPFUPAEIRX-UHFFFAOYSA-N
XLogP0.40
TPSA213.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one with MolForge

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Related Compounds

(1R,19R,24R,25R,26R)-8-amino-25,26-dihydroxy-19,26-dimethyl-21-oxo-21-phenoxy-11,17,22,27-tetraoxa-2,4,7,9,20-pentaza-21λ5-phosphatetracyclo[22.2.1.02,6.05,10]heptacosa-3,5,7,9-tetraen-18-one
CID 72704948
(1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one
CID 72704372
(1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one
CID 72704167
(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 158807539
(1R,20R,25R,26R,27S)-27-fluoro-26,27-dihydroxy-20-(2-methylpropyl)-22-oxo-22-phenoxy-18,23,28-trioxa-2,4,7,9,11,21-hexaza-22λ5-phosphatetracyclo[23.2.1.02,6.05,10]octacosa-3,5(10),6,8-tetraene-12,19-dione
CID 72704580
9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 45102496
(2R,3R,4R,5R)-2-(2-amino-6-cyclopropylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 10381382
(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
(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 56658823
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-2-one
CID 58777236
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468

Frequently Asked Questions

What is the IUPAC name of 8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one?
The IUPAC name of 8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one (CID 123787554) is 8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one.
What is the SMILES notation for 8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one?
The canonical SMILES for 8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one is CC1NP(=O)(O)OCC2OC(n3cnc4c(nc(N)nc43)OCCCCCCCOC1=O)C(C)(O)C2O.
What is the InChIKey of 8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one?
The InChIKey is ROVKHPFUPAEIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N6O9P/c1-12-18(29)34-9-7-5-3-4-6-8-33-17-14-16(24-20(22)25-17)27(11-23-14)19-21(2,30)15(28)13(36-19)10-35-37(31,32)26-12/h11-13,15,19,28,30H,3-10H2,1-2H3,(H2,22,24,25)(H2,26,31,32).
What are the key properties of 8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one?
8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one has a molecular weight of 544.50 g/mol, XLogP of 0.40, 0 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-23,27,28-trihydroxy-21,28-dimethyl-23-oxo-11,19,24,29-tetraoxa-2,4,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-3,5,7,9-tetraen-20-one is sourced from PubChem (CID 123787554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).