(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

C25H33N6O9P — CID 72704948

IUPAC(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
SMILESC[C@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(nc(N)nc43)OCCCCCOC1=O)[C@](C)(O)[C@@H]2O
InChIInChI=1S/C25H33N6O9P/c1-15-22(33)37-12-8-4-7-11-36-21-18-20(28-24(26)29-21)31(14-27-18)23-25(2,34)19(32)17(39-23)13-38-41(35,30-15)40-16-9-5-3-6-10-16/h3,5-6,9-10,14-15,17,19,23,32,34H,4,7-8,11-13H2,1-2H3,(H,30,35)(H2,26,28,29)/t15-,17-,19-,23-,25-,41?/m1/s1
InChIKeyPLYFIXLCROIWOR-IAAMWGKKSA-N
MW592.55 g/mol
LogP1.71
Rot. Bonds2

About (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

(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 (PubChem CID 72704948) has the molecular formula C25H33N6O9P and a molecular weight of 592.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72704948
Molecular FormulaC25H33N6O9P
Molecular Weight592.55 g/mol
Exact Mass592.20
IUPAC Name(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
SMILESC[C@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(nc(N)nc43)OCCCCCOC1=O)[C@](C)(O)[C@@H]2O
InChIInChI=1S/C25H33N6O9P/c1-15-22(33)37-12-8-4-7-11-36-21-18-20(28-24(26)29-21)31(14-27-18)23-25(2,34)19(32)17(39-23)13-38-41(35,30-15)40-16-9-5-3-6-10-16/h3,5-6,9-10,14-15,17,19,23,32,34H,4,7-8,11-13H2,1-2H3,(H,30,35)(H2,26,28,29)/t15-,17-,19-,23-,25-,41?/m1/s1
InChIKeyPLYFIXLCROIWOR-IAAMWGKKSA-N
XLogP1.71
TPSA202.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione
CID 123172347
(1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one
CID 72705518
(3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone
CID 123672232
(1R,13S,15S,18R,20R,21R)-20-(2,4-dioxopyrimidin-1-yl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione
CID 134414714
(1R,13S,15R,18R,20R,21R)-20-(2,4-dioxo-1-pyridinyl)-21-fluoro-13,21-dimethyl-15-oxo-15-phenoxy-2,11,16,19-tetraoxa-14-aza-15λ5-phosphabicyclo[16.3.0]henicosane-3,12-dione
CID 161435402
(1R,9S,11S,14R,16R,17R)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-9,17-dimethyl-11-oxo-11-phenoxy-2,7,12,15-tetraoxa-10-aza-11λ5-phosphabicyclo[12.3.0]heptadecane-3,8-dione
CID 134414836
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine
CID 45102352
ethyl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate
CID 118983232

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(nc(N)nc43)OCCCCCOC1=O)[C@](C)(O)[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is PLYFIXLCROIWOR-IAAMWGKKSA-N. The full InChI is InChI=1S/C25H33N6O9P/c1-15-22(33)37-12-8-4-7-11-36-21-18-20(28-24(26)29-21)31(14-27-18)23-25(2,34)19(32)17(39-23)13-38-41(35,30-15)40-16-9-5-3-6-10-16/h3,5-6,9-10,14-15,17,19,23,32,34H,4,7-8,11-13H2,1-2H3,(H,30,35)(H2,26,28,29)/t15-,17-,19-,23-,25-,41?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 592.55 g/mol, XLogP of 1.71, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72704948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).