2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one

C18H21N9O11P2 — CID 162679736

IUPAC2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)OCCn4c(nc5cncnc54)COP(=O)(O)O[C@@H]2[C@@H]3O)C(=O)N1
InChIInChI=1S/C18H21N9O11P2/c19-18-24-15-11(16(29)25-18)22-7-27(15)17-13-12(28)9(37-17)4-35-39(30,31)34-2-1-26-10(5-36-40(32,33)38-13)23-8-3-20-6-21-14(8)26/h3,6-7,9,11-13,17,28H,1-2,4-5H2,(H,30,31)(H,32,33)(H2,19,25,29)/t9-,11?,12-,13-,17-/m1/s1
InChIKeyTZVMRLGFXSUFGR-NYZXKQSPSA-N
MW601.37 g/mol
LogP-1.76
Rot. Bonds1

About 2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one

2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one (PubChem CID 162679736) has the molecular formula C18H21N9O11P2 and a molecular weight of 601.37 g/mol. Its IUPAC name is 2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one.

Molecular Properties

Compound Name2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one
PubChem CID162679736
Molecular FormulaC18H21N9O11P2
Molecular Weight601.37 g/mol
Exact Mass601.08
IUPAC Name2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)OCCn4c(nc5cncnc54)COP(=O)(O)O[C@@H]2[C@@H]3O)C(=O)N1
InChIInChI=1S/C18H21N9O11P2/c19-18-24-15-11(16(29)25-18)22-7-27(15)17-13-12(28)9(37-17)4-35-39(30,31)34-2-1-26-10(5-36-40(32,33)38-13)23-8-3-20-6-21-14(8)26/h3,6-7,9,11-13,17,28H,1-2,4-5H2,(H,30,31)(H,32,33)(H2,19,25,29)/t9-,11?,12-,13-,17-/m1/s1
InChIKeyTZVMRLGFXSUFGR-NYZXKQSPSA-N
XLogP-1.76
TPSA265.49 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.37
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one?
The IUPAC name of 2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one (CID 162679736) is 2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one.
What is the SMILES notation for 2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one?
The canonical SMILES for 2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one is [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)OCCn4c(nc5cncnc54)COP(=O)(O)O[C@@H]2[C@@H]3O)C(=O)N1.
What is the InChIKey of 2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one?
The InChIKey is TZVMRLGFXSUFGR-NYZXKQSPSA-N. The full InChI is InChI=1S/C18H21N9O11P2/c19-18-24-15-11(16(29)25-18)22-7-27(15)17-13-12(28)9(37-17)4-35-39(30,31)34-2-1-26-10(5-36-40(32,33)38-13)23-8-3-20-6-21-14(8)26/h3,6-7,9,11-13,17,28H,1-2,4-5H2,(H,30,31)(H,32,33)(H2,19,25,29)/t9-,11?,12-,13-,17-/m1/s1.
What are the key properties of 2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one?
2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one has a molecular weight of 601.37 g/mol, XLogP of -1.76, 1 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one is sourced from PubChem (CID 162679736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).