(18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol

C34H29N5O6 — CID 100948632

IUPAC(18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N[C@H]4c5c(cc6ccc7cccc8c9ccccc9c5c6c78)[C@@H](O)[C@H](O)[C@H]4O)ncnc32)C[C@@H]1O
InChIInChI=1S/C34H29N5O6/c40-12-22-21(41)11-23(45-22)39-14-37-29-33(35-13-36-34(29)39)38-28-27-20(30(42)32(44)31(28)43)10-16-9-8-15-4-3-7-18-17-5-1-2-6-19(17)26(27)25(16)24(15)18/h1-10,13-14,21-23,28,30-32,40-44H,11-12H2,(H,35,36,38)/t21-,22+,23+,28-,30+,31-,32-/m0/s1
InChIKeyFWMSAEWCWMABFR-CLBCBMRRSA-N
MW603.64 g/mol
LogP3.44
Rot. Bonds4

About (18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol

(18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol (PubChem CID 100948632) has the molecular formula C34H29N5O6 and a molecular weight of 603.64 g/mol. Its IUPAC name is (18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol.

Molecular Properties

Compound Name(18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol
PubChem CID100948632
Molecular FormulaC34H29N5O6
Molecular Weight603.64 g/mol
Exact Mass603.21
IUPAC Name(18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N[C@H]4c5c(cc6ccc7cccc8c9ccccc9c5c6c78)[C@@H](O)[C@H](O)[C@H]4O)ncnc32)C[C@@H]1O
InChIInChI=1S/C34H29N5O6/c40-12-22-21(41)11-23(45-22)39-14-37-29-33(35-13-36-34(29)39)38-28-27-20(30(42)32(44)31(28)43)10-16-9-8-15-4-3-7-18-17-5-1-2-6-19(17)26(27)25(16)24(15)18/h1-10,13-14,21-23,28,30-32,40-44H,11-12H2,(H,35,36,38)/t21-,22+,23+,28-,30+,31-,32-/m0/s1
InChIKeyFWMSAEWCWMABFR-CLBCBMRRSA-N
XLogP3.44
TPSA166.01 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 53.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol with MolForge

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Related Compounds

(8S,9R)-10-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 89047211
(7R,8S,9R)-10-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 59408190
(7S,8R,9R,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 14428888
[(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[(7R,8S,9R,10R)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate
CID 10746613
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]-1H-purin-6-one
CID 135625228
5-[6-[(10-hydroxy-9,10-dihydrophenanthren-9-yl)amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 585772
10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione
CID 102210770
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one
CID 136714703
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(1R,2S,3S,4R)-2,3,4-trihydroxy-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl]amino]-1H-purin-6-one
CID 135743911
(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol
CID 70913002
N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide
CID 15450862
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166

Frequently Asked Questions

What is the IUPAC name of (18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol?
The IUPAC name of (18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol (CID 100948632) is (18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol.
What is the SMILES notation for (18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol?
The canonical SMILES for (18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol is OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4c5c(cc6ccc7cccc8c9ccccc9c5c6c78)[C@@H](O)[C@H](O)[C@H]4O)ncnc32)C[C@@H]1O.
What is the InChIKey of (18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol?
The InChIKey is FWMSAEWCWMABFR-CLBCBMRRSA-N. The full InChI is InChI=1S/C34H29N5O6/c40-12-22-21(41)11-23(45-22)39-14-37-29-33(35-13-36-34(29)39)38-28-27-20(30(42)32(44)31(28)43)10-16-9-8-15-4-3-7-18-17-5-1-2-6-19(17)26(27)25(16)24(15)18/h1-10,13-14,21-23,28,30-32,40-44H,11-12H2,(H,35,36,38)/t21-,22+,23+,28-,30+,31-,32-/m0/s1.
What are the key properties of (18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol?
(18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol has a molecular weight of 603.64 g/mol, XLogP of 3.44, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol is sourced from PubChem (CID 100948632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).